subject:(TD DFT)

University of Toronto

1. Gladkikh, Margarita. First-Principles Study of Emission Spectra of Fluorescent Dyes in the Gas Phase.

Degree: 2017, University of Toronto

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Isotope effects were found experimentally in four fluorescent dyes: cresyl violet, darrow red, oxazine 4 and oxazine 170. To understand the underlying mechanism responsible for… (more)

Subjects/Keywords: Gaussian; Isotope; TD-DFT; 0485

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APA · Chicago · MLA · Vancouver · CSE | Export to Zotero / EndNote / Reference Manager

APA (6^th Edition):

Gladkikh, M. (2017). First-Principles Study of Emission Spectra of Fluorescent Dyes in the Gas Phase. (Masters Thesis). University of Toronto. Retrieved from http://hdl.handle.net/1807/79167

Chicago Manual of Style (16^th Edition):

Gladkikh, Margarita. “First-Principles Study of Emission Spectra of Fluorescent Dyes in the Gas Phase.” 2017. Masters Thesis, University of Toronto. Accessed March 05, 2021. http://hdl.handle.net/1807/79167.

MLA Handbook (7^th Edition):

Gladkikh, Margarita. “First-Principles Study of Emission Spectra of Fluorescent Dyes in the Gas Phase.” 2017. Web. 05 Mar 2021.

Vancouver:

Gladkikh M. First-Principles Study of Emission Spectra of Fluorescent Dyes in the Gas Phase. [Internet] [Masters thesis]. University of Toronto; 2017. [cited 2021 Mar 05]. Available from: http://hdl.handle.net/1807/79167.

Council of Science Editors:

Gladkikh M. First-Principles Study of Emission Spectra of Fluorescent Dyes in the Gas Phase. [Masters Thesis]. University of Toronto; 2017. Available from: http://hdl.handle.net/1807/79167

2. Azarias, Cloé. Modeling azacalixphyrin macrocycles : Modélisation de macrocycles de la famille des azacalixphyrines.

Degree: Docteur es, Chimie théorique, physique, analytique, 2018, Nantes

URL: http://www.theses.fr/2018NANT4021

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Cette thèse porte sur la modélisation des propriétés structurales, aromatiques et spectroscopiques d'une nouvelle classe de macrocycles alternatifs aux porphyrines, les azacalixphyrines (ACPs). Ces macrocycles… (more)

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Cette thèse porte sur la modélisation des propriétés structurales, aromatiques et spectroscopiques d'une nouvelle classe de macrocycles alternatifs aux porphyrines, les azacalixphyrines (ACPs). Ces macrocycles conjugués, synthétisés et caractérisés pour la première fois en 2010 par le groupe d’Olivier Siri à Marseille, ont montré des propriétés exceptionnelles (structure, absorption, tautomérie, et complexation). Cette thèse vise à proposer de nouveaux dérivés aux propriétés améliorées, notamment en ce qui concerne leur absorption, en utilisant les outils offerts par la chimie théorique. Parmi toutes les approches ab initio permettant de modéliser les ACPs, la théorie fonctionnelle de la densité (DFT) et sa forme dépendante du temps (TDDFT) ont été principalement appliquées, bien que des calculs utilisant des méthodes alternatives aient également été effectués, notamment à l'aide du formalisme Bethe-Salpeter (BSE/evGW) dans le cadre d'une collaboration avec l'équipe du Dr. Xavier Blase à Grenoble. Trois stratégies chimiques ont été évaluées: (i) l’extension de la délocalisation des électrons  en fusionnant plusieurs unités ACP; (ii) la substitution de l’ACP via l'addition de groupes électroactifs; et (iii) le couplage du macrocycle avec un fluorophore présentant une absorption complémentaire afin d'absorber la lumière sur une plus grande gamme du spectre et déclencher des processus de transfert d'énergie entre les sous-unités. Les deux premiers axes ont été réalisés en collaboration avec l'équipe d’Olivier Siri alors que le dernier est le fruit d'une collaboration avec le groupe de Benedetta Mennucci à Pise.

This thesis focuses on the modeling of the structural, aromatic, and spectroscopic properties of a new class of macrocycles alternative to porphyrins, i.e., azacalixphyrins (ACPs). These conjugated macrocycles have first been synthesized and characterized in 2010 by Siri’s group in Marseille and revealed exceptional features (structure, NIR absorption, tautomerism, and complexation). This thesis aimed at using ab initio methods to propose new ACP derivatives with improved properties with a focus on their absorption. The Density Functional Theory (DFT) and Time- Dependent DFT (TD-DFT) methods have been predominantly applied, although alternative wavefunction-based theories [the second-order Coupled-Cluster, CC2, and the Algebraic Diagrammatic Construction, ADC(2)] as well as the Bethe-Salpeter formalism, BSE/evGW, have also been used. Three major directions to develop new ACP derivatives have been investigated: (i) the extension of the ACP -conjugation path by fusing several ACP moieties leading to multimers; (ii) chemical modifications of the ACP unit by addition of electroactive groups; and (iii) coupling of the ACP moiety with a fluorophore presenting a complementary absorption spectrum in order to improve the light harvesting and to trigger excitation energy transfer processes. The two former axes have been investigated in collaboration with Siri’s team whereas the latter has arisen from a collaboration…

Advisors/Committee Members: Jacquemin, Denis (thesis director), Lasorne, Benjamin (thesis director).

Subjects/Keywords: Calculs ab initio; Azacalixphyrine; TD-DFT; DFT

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APA (6^th Edition):

Azarias, C. (2018). Modeling azacalixphyrin macrocycles : Modélisation de macrocycles de la famille des azacalixphyrines. (Doctoral Dissertation). Nantes. Retrieved from http://www.theses.fr/2018NANT4021

Chicago Manual of Style (16^th Edition):

Azarias, Cloé. “Modeling azacalixphyrin macrocycles : Modélisation de macrocycles de la famille des azacalixphyrines.” 2018. Doctoral Dissertation, Nantes. Accessed March 05, 2021. http://www.theses.fr/2018NANT4021.

MLA Handbook (7^th Edition):

Azarias, Cloé. “Modeling azacalixphyrin macrocycles : Modélisation de macrocycles de la famille des azacalixphyrines.” 2018. Web. 05 Mar 2021.

Vancouver:

Azarias C. Modeling azacalixphyrin macrocycles : Modélisation de macrocycles de la famille des azacalixphyrines. [Internet] [Doctoral dissertation]. Nantes; 2018. [cited 2021 Mar 05]. Available from: http://www.theses.fr/2018NANT4021.

Council of Science Editors:

Azarias C. Modeling azacalixphyrin macrocycles : Modélisation de macrocycles de la famille des azacalixphyrines. [Doctoral Dissertation]. Nantes; 2018. Available from: http://www.theses.fr/2018NANT4021

3. Gkarmpounis, Dimitrios. Μελέτη της δομής και της φυσικοχημικής συμπεριφοράς μέταλλο-υποκατεστημένων αρενίων με μέταλλα της 11ης ομάδας.

Degree: 2017, University of Ioannina; Πανεπιστήμιο Ιωαννίνων

URL: http://hdl.handle.net/10442/hedi/40965

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A series of coinage metalated benzenes formulated as C6H6-nMn (M = Cu, Ag, Au, n = 1 - 6) are investigated by means of DFT… (more)

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A series of coinage metalated benzenes formulated as C6H6-nMn (M = Cu, Ag, Au, n = 1 - 6) are investigated by means of DFT calculations. The structural, energetic, magnetotropic and spectroscopic properties of the coinage metalated benzenes are thoroughly analyzed and compared to the respective properties of the archetype aromatic benzene molecule. In contrast to the archetype benzene molecule, the C6H6-nMn (M = Cu, Ag, Au, n = 1 - 6) molecules are predicted to be aromatic even in their excited triplet state. Excellent linear correlations between (i) the zz component of the Nucleus Independent Chemical Shift (NICSzz(1)) values and the total negative natural charge acquired by the carbocyclic ring and (ii) NICSzz(1) vs wave length (λ) of the HOMO → LUMO transitions in the absorption spectra of the coinage metalated benzenes are established. The emission spectra of the coinage metalated benzenes are characterized by high ΔE(S0-T1) values particularly for the di-substituted m- and p-isomers, with the highest ΔE(S0-T1) value of 67 kcal/mol calculated for the m-C6H4Au2 species. The bonding pattern of the coinage metallated benzenes has been thoroughly analyzed by means of a multitude of electronic structure calculation methods (Natural Bond Orbital, NBO, Atoms-In-Molecules, AIM, Electron Localization Function, ELF, Reduced Density Gradient, RDG and Sign(λ2(r))ρ(r) functions). Our findings indicate whole classes of new coinage metalated benzenes (mono-, di-, tri-, four-, five- and six-substituted) opening a new chemistry for the coinage metalated benzenes and their chemistry would be worthwhile to be studied both experimentally and theoretically in the futureIn addition the hydrogen storage capacity of representative cuprated benzenes (C6H5Cu and 1,3,5-Cu3C6H3 molecules) has been investigated by means of DFT calculations and found to fulfill the US DOE targets requirements for low cost hydrogen storage materials. A thorough analysis of the bonding Cu∙∙∙(η2-H2) interactions by means of a multitude of electronic structure calculation methods (NBO, AIM, ELF, RDG and Sign(λ2(r))ρ(r) functions) showed that these interactions exhibit a mixed covalent-ionic character accompanied by weak intermolecular dispersion interactions as well.

Στην παρούσα διατριβή μελετήθηκε μια σειρά υποκατεστημένων βενζολικών δακτυλίων με άτομα μετάλλων νομισματοκοπείου του γενικού τύπου C6H6-nMn (M = Cu, Ag, Au, n = 1 – 6), με τη βοήθεια της μεθόδου συναρτησιακού πυκνότητας (Density Functional Theory), που χαρακτηρίζεται με το ακρώνυμο DFT. Συγκεκριμένα μελετήθηκαν διεξοδικά τόσο οι δομικές όσο και οι ενεργειακές, μαγνητοτροπικές και φασματοσκοπικές ιδιότητες των παραπάνω ενώσεων και συγκρίθηκαν με τις αντίστοιχες ιδιότητες του μη υποκαταστημένου αρωματικού βενζολικού δακτυλίου. Σε αντίθεση με τον βενζολικό δακτύλιο, τα μεταλλουποκαταστημένα βενζόλια του τύπου C6H6-nMn (M = Cu, Ag, Au, n = 1 – 6) παρουσιάζουν αρωματικό χαρακτήρα ακόμα και στην τριπλή διεγερμένη κατάστασή τους. Από τη μελέτη αυτή προέκυψαν πολύ καλές γραμμικές συσχετίσεις του…

Subjects/Keywords: Mεταλλο-υποκατεστημένα αρένια; Αρωματικότητα; Υπολογισμοί DFT; Υπολογισμοί TD-DFT; Coinage metallated benzenes; Aromaticity; DFT calculations; TD-DFT calculations

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APA · Chicago · MLA · Vancouver · CSE | Export to Zotero / EndNote / Reference Manager

APA (6^th Edition):

Gkarmpounis, D. (2017). Μελέτη της δομής και της φυσικοχημικής συμπεριφοράς μέταλλο-υποκατεστημένων αρενίων με μέταλλα της 11ης ομάδας. (Thesis). University of Ioannina; Πανεπιστήμιο Ιωαννίνων. Retrieved from http://hdl.handle.net/10442/hedi/40965

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Chicago Manual of Style (16^th Edition):

Gkarmpounis, Dimitrios. “Μελέτη της δομής και της φυσικοχημικής συμπεριφοράς μέταλλο-υποκατεστημένων αρενίων με μέταλλα της 11ης ομάδας.” 2017. Thesis, University of Ioannina; Πανεπιστήμιο Ιωαννίνων. Accessed March 05, 2021. http://hdl.handle.net/10442/hedi/40965.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

MLA Handbook (7^th Edition):

Gkarmpounis, Dimitrios. “Μελέτη της δομής και της φυσικοχημικής συμπεριφοράς μέταλλο-υποκατεστημένων αρενίων με μέταλλα της 11ης ομάδας.” 2017. Web. 05 Mar 2021.

Vancouver:

Gkarmpounis D. Μελέτη της δομής και της φυσικοχημικής συμπεριφοράς μέταλλο-υποκατεστημένων αρενίων με μέταλλα της 11ης ομάδας. [Internet] [Thesis]. University of Ioannina; Πανεπιστήμιο Ιωαννίνων; 2017. [cited 2021 Mar 05]. Available from: http://hdl.handle.net/10442/hedi/40965.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Council of Science Editors:

Gkarmpounis D. Μελέτη της δομής και της φυσικοχημικής συμπεριφοράς μέταλλο-υποκατεστημένων αρενίων με μέταλλα της 11ης ομάδας. [Thesis]. University of Ioannina; Πανεπιστήμιο Ιωαννίνων; 2017. Available from: http://hdl.handle.net/10442/hedi/40965

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

4. Farouil, Léa. Etudes théorique et expérimentale de semi-conducteurs organiques pour l'élaboration d'un biocapteur destiné à la détection de la pollution de l'eau : Theoretical and experimental studies of organic semiconductors integrated into a biosensor for pollution detection.

Degree: Docteur es, Sciences et Génie des Matériaux, 2018, Université Toulouse III – Paul Sabatier

URL: http://www.theses.fr/2018TOU30310

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L'objectif de ce travail de thèse est l'élaboration d'une photodiode organique (OPD) destinée à être intégrée dans un biocapteur. Ce travail s'inscrit dans le cadre… (more)

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L'objectif de ce travail de thèse est l'élaboration d'une photodiode organique (OPD) destinée à être intégrée dans un biocapteur. Ce travail s'inscrit dans le cadre plus général de l'étude et de l'amélioration de composants organiques impliqués dans des microsystèmes de détection visant à surveiller la pollution de l'eau. Le besoin d'évaluation et de suivi de la qualité de l'eau suscite un grand intérêt pour des systèmes de détection portables de polluants ayant une réponse rapide et de faible coût. Le principe de la mesure repose sur la détection des variations de fluorescence de micro-algues en présence de substances toxiques. Excitées grâce à une diode électroluminescente (LED) bleue, les algues vont émettre un signal de fluorescence dont l'intensité, modifiée en présence de polluant (Diuron), est détectée par l'OPD optimisée. Le signal de fluorescence à détecter étant très faible, l'OPD idéale doit avoir un faible courant d'obscurité et une grande sensibilité. Cela passe par un choix judicieux des matériaux semi-conducteurs organiques (OSC) entrant dans l'élaboration de la couche active du composant. Pour accompagner le choix des matériaux, il est intéressant d'explorer leurs propriétés physico-chimiques tout en essayant de rationaliser les mécanismes mis en jeu au sein de ces matériaux lorsqu'ils sont utilisés dans l'élaboration d'OPD (phénomènes d'absorption de photons, mécanismes de transport de charges, et pertes associées aux recombinaisons de charges). Cette thèse s'articule autour de deux axes. Le premier axe consiste en une étude théorique qui vise à comprendre et à maitriser l'échange des charges à l'échelle nanométrique par des caractérisations optiques et des calculs de chimie quantique basés sur des méthodes DFT et TD-DFT. L'étude sur un système modèle (le P3HT) a permis d'établir un protocole de calcul très prometteur pour l'étude des propriétés de matériau d'intérêt, en particulier le PTB7. Le second axe est un volet à caractère expérimental. L'élaboration, la caractérisation et l'optimisation d'OPD à base de PTB7 : PC60BM a permis de concevoir un biocapteur algal apte à détecter le Diuron à des concentrations de l'ordre du nanomolaire.

The aim of this thesis is to develop an organic photodiode (OPD) designed to be integrated into a biosensor. It is part of the broader framework of studying and improving organic components involved into devices devoted to water pollution monitoring. The need for such portable, fast-response, low-cost microsystems is of great interest. The measurement is based on the fluorescence detection of micro-algae under toxic substances exposure. The excited algae, under a blue light emitting diode (LED), will emit a fluorescence signal whose intensity, modified because of pollutant exposure (Diuron), is detected by the OPD. Since the fluorescence signal is very weak, the ideal OPD must have a low dark current and a high sensitivity. To achieve this performance, a judicious choice of organic semiconductor materials (OSC) used for the OPD is required. In addition, it is…

Advisors/Committee Members: Alary, Fabienne (thesis director), Bedel-Pereira, Elena (thesis director).

Subjects/Keywords: Photodiode organique; P3HT; PTB7; DFT; TD-DFT; Fluorescence algale; Pesticides; Organic photodiode; P3HT; PTB7; DFT; TD-DFT; Algal fluorescence; Pesticide

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APA · Chicago · MLA · Vancouver · CSE | Export to Zotero / EndNote / Reference Manager

APA (6^th Edition):

Farouil, L. (2018). Etudes théorique et expérimentale de semi-conducteurs organiques pour l'élaboration d'un biocapteur destiné à la détection de la pollution de l'eau : Theoretical and experimental studies of organic semiconductors integrated into a biosensor for pollution detection. (Doctoral Dissertation). Université Toulouse III – Paul Sabatier. Retrieved from http://www.theses.fr/2018TOU30310

Chicago Manual of Style (16^th Edition):

Farouil, Léa. “Etudes théorique et expérimentale de semi-conducteurs organiques pour l'élaboration d'un biocapteur destiné à la détection de la pollution de l'eau : Theoretical and experimental studies of organic semiconductors integrated into a biosensor for pollution detection.” 2018. Doctoral Dissertation, Université Toulouse III – Paul Sabatier. Accessed March 05, 2021. http://www.theses.fr/2018TOU30310.

MLA Handbook (7^th Edition):

Farouil, Léa. “Etudes théorique et expérimentale de semi-conducteurs organiques pour l'élaboration d'un biocapteur destiné à la détection de la pollution de l'eau : Theoretical and experimental studies of organic semiconductors integrated into a biosensor for pollution detection.” 2018. Web. 05 Mar 2021.

Vancouver:

Farouil L. Etudes théorique et expérimentale de semi-conducteurs organiques pour l'élaboration d'un biocapteur destiné à la détection de la pollution de l'eau : Theoretical and experimental studies of organic semiconductors integrated into a biosensor for pollution detection. [Internet] [Doctoral dissertation]. Université Toulouse III – Paul Sabatier; 2018. [cited 2021 Mar 05]. Available from: http://www.theses.fr/2018TOU30310.

Council of Science Editors:

Farouil L. Etudes théorique et expérimentale de semi-conducteurs organiques pour l'élaboration d'un biocapteur destiné à la détection de la pollution de l'eau : Theoretical and experimental studies of organic semiconductors integrated into a biosensor for pollution detection. [Doctoral Dissertation]. Université Toulouse III – Paul Sabatier; 2018. Available from: http://www.theses.fr/2018TOU30310

Victoria University of Wellington

5. Kleingeld, Richard. TD-DFT: An Exploration of the Energies and Structures of Crystal Violet and a Variety of Cr(III) Complex Ions.

Degree: 2013, Victoria University of Wellington

URL: http://hdl.handle.net/10063/3355

► Spectroscopy is the science of utilising light in order to divine information about a molecule or system of molecules. Specifically, the absorption, emission, and scattering… (more)

▼ Spectroscopy is the science of utilising light in order to divine information about a molecule or system of molecules. Specifically, the absorption, emission, and scattering of different wavelengths of light can provide data about bond strength, bond order, vibrational frequency, and excitation energy [1, 2]. As the wavelength and therefore energy of the incident photons can be set by the instrument, the exact energies of absorbance or emission of the molecule can be measured. This data can be gathered experimentally using specialised equipment however some molecules resist synthesis, and so a wealth of data about many theoretically possible species eludes us. We may also want to isolate the molecule in “empty space” whereas “gas phase” measurements are not always possible. This is one place where computational chemistry comes to the fore. Using an appropriate computational method such as density functional theory (DFT), data can be theoretically derived and calculated for many interesting areas of chemistry. DFT is a computational method based on the findings of Hohenberg and Kohn in 1964 that the ground state electronic energy of a system can be determined completely by the electron density [3-6]. This means that it has a considerably higher efficiency as a computational method compared to the wave function approach, where the number of variables increases exponentially as your system increases in size, as the electron density has the same number of variables regardless of the size of the system [7]. The use of an appropriate functional to map the electron density and the energy is one of the vital choices in utilising this method, but if chosen well can provide good results with a much lower computational cost than other methods, while still accounting for electron correlation effects [8]. It has become a very popular method due to its versatility and generally good accuracy with relatively low computational expense when compared to ab initio methods [9]. Advisors/Committee Members: Lein, Matthias.

Subjects/Keywords: Crystal violet; TD-DFT; Cr(III)

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APA · Chicago · MLA · Vancouver · CSE | Export to Zotero / EndNote / Reference Manager

APA (6^th Edition):

Kleingeld, R. (2013). TD-DFT: An Exploration of the Energies and Structures of Crystal Violet and a Variety of Cr(III) Complex Ions. (Masters Thesis). Victoria University of Wellington. Retrieved from http://hdl.handle.net/10063/3355

Chicago Manual of Style (16^th Edition):

Kleingeld, Richard. “TD-DFT: An Exploration of the Energies and Structures of Crystal Violet and a Variety of Cr(III) Complex Ions.” 2013. Masters Thesis, Victoria University of Wellington. Accessed March 05, 2021. http://hdl.handle.net/10063/3355.

MLA Handbook (7^th Edition):

Kleingeld, Richard. “TD-DFT: An Exploration of the Energies and Structures of Crystal Violet and a Variety of Cr(III) Complex Ions.” 2013. Web. 05 Mar 2021.

Vancouver:

Kleingeld R. TD-DFT: An Exploration of the Energies and Structures of Crystal Violet and a Variety of Cr(III) Complex Ions. [Internet] [Masters thesis]. Victoria University of Wellington; 2013. [cited 2021 Mar 05]. Available from: http://hdl.handle.net/10063/3355.

Council of Science Editors:

Kleingeld R. TD-DFT: An Exploration of the Energies and Structures of Crystal Violet and a Variety of Cr(III) Complex Ions. [Masters Thesis]. Victoria University of Wellington; 2013. Available from: http://hdl.handle.net/10063/3355

University of Arizona

6. Roberts, Jessica. Synthesis, Spectroscopic Studies, and Computational Analysis of a Solvatochromic Phthalocyanine Derivative .

Degree: 2016, University of Arizona

URL: http://hdl.handle.net/10150/621366

► A near-IR absorbing phthalocyanine containing alkylthio and alyklamino substituents along the periphery was determined to have optical properties that vary depending on surrounding solvent environment.… (more)

Subjects/Keywords: Pc; Phthalocyanine; Solvatochromic; TD-DFT; Chemistry; Computational

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APA · Chicago · MLA · Vancouver · CSE | Export to Zotero / EndNote / Reference Manager

APA (6^th Edition):

Roberts, J. (2016). Synthesis, Spectroscopic Studies, and Computational Analysis of a Solvatochromic Phthalocyanine Derivative . (Masters Thesis). University of Arizona. Retrieved from http://hdl.handle.net/10150/621366

Chicago Manual of Style (16^th Edition):

Roberts, Jessica. “Synthesis, Spectroscopic Studies, and Computational Analysis of a Solvatochromic Phthalocyanine Derivative .” 2016. Masters Thesis, University of Arizona. Accessed March 05, 2021. http://hdl.handle.net/10150/621366.

MLA Handbook (7^th Edition):

Roberts, Jessica. “Synthesis, Spectroscopic Studies, and Computational Analysis of a Solvatochromic Phthalocyanine Derivative .” 2016. Web. 05 Mar 2021.

Vancouver:

Roberts J. Synthesis, Spectroscopic Studies, and Computational Analysis of a Solvatochromic Phthalocyanine Derivative . [Internet] [Masters thesis]. University of Arizona; 2016. [cited 2021 Mar 05]. Available from: http://hdl.handle.net/10150/621366.

Council of Science Editors:

Roberts J. Synthesis, Spectroscopic Studies, and Computational Analysis of a Solvatochromic Phthalocyanine Derivative . [Masters Thesis]. University of Arizona; 2016. Available from: http://hdl.handle.net/10150/621366

California State University – Sacramento

7. Marzouk, Phillip James. Improving chemotherapy drug design: a time-dependent density functional theory study of the bergman photocyclization reactivity of enediynes.

Degree: MS, Chemistry (Biochemistry, 2014, California State University – Sacramento

URL: http://hdl.handle.net/10211.3/124988

► Since their discovery in naturally occurring compounds such as dynemicin and neocarzinostatin, enediyne-containing compounds have been investigated as potential chemotherapy drugs. When photoactivated, enediynes can… (more)

▼ Since their discovery in naturally occurring compounds such as dynemicin and neocarzinostatin, enediyne-containing compounds have been investigated as potential chemotherapy drugs. When photoactivated, enediynes can undergo Bergman cyclization. The product of this reaction is a diradical capable of abstracting hydrogen atoms from DNA, which in turns leads to cleavage of the DNA strand and cell death. The utility of enediynes as an anticancer drug would be improved by their selective photoactivation in cancerous cells through the application of visible (as opposed to UV) light. In this study, time-dependent density functional theory (TD-DFT) calculations on a set of 53 structurally diverse enediyne compounds allowed characteristics to be identified which lead to longer absorption wavelengths. Among these were adding conjugated substituents to the alkyne termini, introducing heterocyclic supporting groups, and angling the enediyne relative to the supporting group. In order to determine if the electronic excitations associated with these absorptions would lead to Bergman cyclization, TD-DFT was used to directly study the electronic excited states resulting from the absorptions identified. Comparison of the geometric and electronic properties of the ground and electronic excited states has indicated several factors which can be correlated with the tendency of a particular photoexcitation to promote cyclization. Upon photoexcitation, an increase in the alkyne bond lengths along with a decrease in alkyne bond order, and a decrease in the C1-C6 distance are correlated with photocyclization reactivity. Additionally, by measuring the changes in the partial atomic charges between the excited state and ground state, the role of each region of the molecule in the electronic excitation can be quantified. Each of these factors can be incorporated into criteria to assess whether or not an enediyne will be more or less likely to photocyclize, allowing for the design of potential chemotherapy drugs. Three structures are proposed here as the basis for safer chemotherapy drug designs utilizing visible light. Advisors/Committee Members: Gherman, Benjamin.

Subjects/Keywords: TD-DFT; Bergman; Enediyne; Chemotherapy; Anticancer; Computational

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APA (6^th Edition):

Marzouk, P. J. (2014). Improving chemotherapy drug design: a time-dependent density functional theory study of the bergman photocyclization reactivity of enediynes. (Masters Thesis). California State University – Sacramento. Retrieved from http://hdl.handle.net/10211.3/124988

Chicago Manual of Style (16^th Edition):

Marzouk, Phillip James. “Improving chemotherapy drug design: a time-dependent density functional theory study of the bergman photocyclization reactivity of enediynes.” 2014. Masters Thesis, California State University – Sacramento. Accessed March 05, 2021. http://hdl.handle.net/10211.3/124988.

MLA Handbook (7^th Edition):

Marzouk, Phillip James. “Improving chemotherapy drug design: a time-dependent density functional theory study of the bergman photocyclization reactivity of enediynes.” 2014. Web. 05 Mar 2021.

Vancouver:

Marzouk PJ. Improving chemotherapy drug design: a time-dependent density functional theory study of the bergman photocyclization reactivity of enediynes. [Internet] [Masters thesis]. California State University – Sacramento; 2014. [cited 2021 Mar 05]. Available from: http://hdl.handle.net/10211.3/124988.

Council of Science Editors:

Marzouk PJ. Improving chemotherapy drug design: a time-dependent density functional theory study of the bergman photocyclization reactivity of enediynes. [Masters Thesis]. California State University – Sacramento; 2014. Available from: http://hdl.handle.net/10211.3/124988

UCLA

8. Reslan, Randa. Theoretical Study of Electron Transfer in Organic Solar Cells.

Degree: Chemistry, 2015, UCLA

URL: http://www.escholarship.org/uc/item/5zm8s21n

► Organic solar devices can provide a cheaper alternative to the current silicon-based solar cell devices. The main disadvantage of organic photovoltaic is their low efficiency.… (more)

Subjects/Keywords: Physical chemistry; DFT; Electron transfer; TDDFT; TD-Split; TD-ZINDO

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APA · Chicago · MLA · Vancouver · CSE | Export to Zotero / EndNote / Reference Manager

APA (6^th Edition):

Reslan, R. (2015). Theoretical Study of Electron Transfer in Organic Solar Cells. (Thesis). UCLA. Retrieved from http://www.escholarship.org/uc/item/5zm8s21n

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Chicago Manual of Style (16^th Edition):

Reslan, Randa. “Theoretical Study of Electron Transfer in Organic Solar Cells.” 2015. Thesis, UCLA. Accessed March 05, 2021. http://www.escholarship.org/uc/item/5zm8s21n.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

MLA Handbook (7^th Edition):

Reslan, Randa. “Theoretical Study of Electron Transfer in Organic Solar Cells.” 2015. Web. 05 Mar 2021.

Vancouver:

Reslan R. Theoretical Study of Electron Transfer in Organic Solar Cells. [Internet] [Thesis]. UCLA; 2015. [cited 2021 Mar 05]. Available from: http://www.escholarship.org/uc/item/5zm8s21n.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Council of Science Editors:

Reslan R. Theoretical Study of Electron Transfer in Organic Solar Cells. [Thesis]. UCLA; 2015. Available from: http://www.escholarship.org/uc/item/5zm8s21n

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

9. Brahim, Houari. Spectroscopie électronique et couplage spin-orbite de composés organométalliques : Electronic spectroscopy and spin-orbit coupling of organometallic compounds.

Degree: Docteur es, Chimie informatique et théorique, 2013, Strasbourg; Université d'Oran Es-Senia (Algérie)

URL: http://www.theses.fr/2013STRAF056

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Les travaux théoriques réalisés dans le cadre de la thèse nous ont permis d’étudier en détail, sur la base de méthodes DFT, TD-DFT et ab… (more)

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Les travaux théoriques réalisés dans le cadre de la thèse nous ont permis d’étudier en détail, sur la base de méthodes DFT, TD-DFT et ab initio les propriétés structurales, électroniques et spectroscopiques de deux classes de molécules, les composés carbonyles hydrures des métaux de transition de la 1re et 3me rangée (Mn, Re) et les complexes cyclométalants phenyl pyridine de l’iridium. L’accent a été mis plus particulièrement sur les effets de couplage spin-orbite sur les spectres d’absorption électronique de ces molécules. La quantification de ces effets a permis de montrer que seuls les spectres électroniques des complexes possédant un centre métallique de la 3me rangée des métaux de transition (Re, Ir) étaient modifiés par la correction spin-orbite en perturbation. Le caractère des états, MC ou MLCT, la proximité des états singulets et triplets sont les facteurs qui influencent fortement l’interaction spinorbite entre états excités. Un effet remarquable observé pour le complexe du rhenium est le décalage important du spectre d’absorption vers le rouge du à l’éclatement de l’état triplet le plus bas. Dans ce cas l’effet de couplage spinorbite doit être pris en compte pour obtenir un spectre plus proche de l’expérience. Un effet spin-orbite déjà observé sur d’autres systèmes est l’augmentation de de la densité d’états par éclatement des états triplets et la diminuation des force d’oscillateur qui se répartissent sur ces états pour aboutir à des spectres d’absorption électronique plus étendus et moins intenses. L’étude menée sur les complexes d’iridium pour lesquels les spectres expérimentaux sont particulièrement mal résolus, montre un accord remarquable entre ceux-ci est les spectres d’absorption théoriques TD-DFT. Cependant les effets de fonctionnelle peuvent jouer un rôle important sur la qualité des spectres. Pour ces molécules les calculs ab initio n’ont pu aboutir au-delà du niveau CASSCF. Les états excités sont très délocalisés dans ces molécules et il est difficile de décrire au même niveau d’approximation les différents types d’états MLCT, LLCT, MC, LMCT... Dans la plupart des cas les fonctionnelles B3LYP et PW91 donnent des résultats satisfaisants pour les complexes d’iridium. Les éclatements spin-orbite des états électroniques triplets peuvent être supérieurs à 1500 cm-1 dans les complexes possédant un centre métallique de la 3me rangée des métaux de transition.

The theoretical work of the thesis have allowed us to study in detail, on the basis of DFT methods, TD-DFT and ab initio structural, electronic and spectroscopic properties of two classes of molecules, carbonyl compounds, hydrides transition metals of the 1st and 3rd row (Mn, Re) and complex cyclométalants phenyl pyridine iridium. The focus was specifically on the effects of spin-orbit coupling on the electronic absorption spectra of these molecules. The quantification of these effects showed that only electronic spectra of the complexes with a metal center of the 3rd row transition metals (Re, Ir) were modified by correcting spin-orbit…

Advisors/Committee Members: Daniel, Chantal (thesis director), Rahmouni, Ali (thesis director).

Subjects/Keywords: Spectroscopie; Absorption; Td-dft; Casscf; Spin-orbite; Couplage; Spectroscopy; Absorption; Td-dft; Casscf; Spin-orbit; Coupling; 547.1

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APA · Chicago · MLA · Vancouver · CSE | Export to Zotero / EndNote / Reference Manager

APA (6^th Edition):

Brahim, H. (2013). Spectroscopie électronique et couplage spin-orbite de composés organométalliques : Electronic spectroscopy and spin-orbit coupling of organometallic compounds. (Doctoral Dissertation). Strasbourg; Université d'Oran Es-Senia (Algérie). Retrieved from http://www.theses.fr/2013STRAF056

Chicago Manual of Style (16^th Edition):

Brahim, Houari. “Spectroscopie électronique et couplage spin-orbite de composés organométalliques : Electronic spectroscopy and spin-orbit coupling of organometallic compounds.” 2013. Doctoral Dissertation, Strasbourg; Université d'Oran Es-Senia (Algérie). Accessed March 05, 2021. http://www.theses.fr/2013STRAF056.

MLA Handbook (7^th Edition):

Brahim, Houari. “Spectroscopie électronique et couplage spin-orbite de composés organométalliques : Electronic spectroscopy and spin-orbit coupling of organometallic compounds.” 2013. Web. 05 Mar 2021.

Vancouver:

Brahim H. Spectroscopie électronique et couplage spin-orbite de composés organométalliques : Electronic spectroscopy and spin-orbit coupling of organometallic compounds. [Internet] [Doctoral dissertation]. Strasbourg; Université d'Oran Es-Senia (Algérie); 2013. [cited 2021 Mar 05]. Available from: http://www.theses.fr/2013STRAF056.

Council of Science Editors:

Brahim H. Spectroscopie électronique et couplage spin-orbite de composés organométalliques : Electronic spectroscopy and spin-orbit coupling of organometallic compounds. [Doctoral Dissertation]. Strasbourg; Université d'Oran Es-Senia (Algérie); 2013. Available from: http://www.theses.fr/2013STRAF056

10. Rezazgui, Olivier. Towards a bio-inspired photoherbicide : Synthesis and studies of fluorescent tagged or water-soluble : Vers un photo-herbicide marqué ou hydrosoluble bio-inspiré : Synthèse et études de porphyrine en solution et dans les cellules végétales.

Degree: Docteur es, Chimie appliquée, 2015, Limoges

URL: http://www.theses.fr/2015LIMO0132

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Au cours de la dernière décennie, l’usage intensif des herbicides en agriculture a provoqué plusieurs crises sanitaires et environnementales. La recherche de nouveaux herbicides bio-inspirés… (more)

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Au cours de la dernière décennie, l’usage intensif des herbicides en agriculture a provoqué plusieurs crises sanitaires et environnementales. La recherche de nouveaux herbicides bio-inspirés est donc devenue une urgence, en particulier afin de réduire les risques de pollution. Les porphyrines, naturellement présentes dans les végétaux, sont des molécules photosensibles. En présence d’oxygène, leur photo-activation conduit à la production d’Espèces Réactives de l’Oxygène capables d’induire la mort cellulaire. Ce principe utilisé en thérapie photodynamique peut être transféré aux plantes, par exemple à l’aide de porphyrines chargées. Nous avons étudié les propriétés physicochimiques (absorption UV-Visible, émission de fluorescence, photo-stabilité et production d’EROs) ainsi que les effets sur des cellules de tabac TBY-2 d’une série de porphyrines chargées. Pour étudier les mécanismes d’action des porphyrines en tant qu’herbicides, ces molécules doivent être tracées et localisées dans la plante. Dans ce but, nous avons synthétisé des porphyrines liées de manière covalente à un marqueur fluorescent par plusieurs bras espaceurs ; ces derniers ont été choisis grâce à une étude en modélisation moléculaire de leur flexibilité conformationnelle. Les propriétés photo-physiques de ces nouvelles dyades ont été étudiées expérimentalement et théoriquement.

Over the past decade, intensive use of herbicide in agriculture has caused several sanitary and environmental problems. Finding new bio-inspired herbicides preventing pollution has appeared crucial. Naturally present in plants, porphyrins are photosensitive. In the presence of oxygen, their photo-activation leads to production of Reactive Oxygen Species, which induce cell death. Already used in Photodynamic Therapy, this effect can be used to plant. In that purpose, a series of charged porphyrins (commercial and synthesized) were selected, and their physicochemical properties (e.g. UV-Vis absorption, fluorescence emission, photostability, ROS production) as well as their effects on TBY-2 (Tobacco Bright Yellow) cells were evaluated. Second, localizing molecules in plants is mandatory to understand mechanisms of the herbicide action. In this context, porphyrins were covalently grafted to a fluorescent marker, by a series of spacers that were chosen according to a preliminary molecular modeling evaluation of their conformational flexibility. The new dyads obtained were thoroughly studied both theoretically and experimentally for their photophysical properties.

Advisors/Committee Members: Leroy-Lhez, Stéphanie (thesis director).

Subjects/Keywords: Porphyrine; Herbicide; Dyade; Propriétés photo-physiques; Calculs de (TD)-DFT; Porphyrin; Herbicide; Dyad; Photophysical properties; (TD)-DFT calculations; 572

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APA · Chicago · MLA · Vancouver · CSE | Export to Zotero / EndNote / Reference Manager

APA (6^th Edition):

Rezazgui, O. (2015). Towards a bio-inspired photoherbicide : Synthesis and studies of fluorescent tagged or water-soluble : Vers un photo-herbicide marqué ou hydrosoluble bio-inspiré : Synthèse et études de porphyrine en solution et dans les cellules végétales. (Doctoral Dissertation). Limoges. Retrieved from http://www.theses.fr/2015LIMO0132

Chicago Manual of Style (16^th Edition):

Rezazgui, Olivier. “Towards a bio-inspired photoherbicide : Synthesis and studies of fluorescent tagged or water-soluble : Vers un photo-herbicide marqué ou hydrosoluble bio-inspiré : Synthèse et études de porphyrine en solution et dans les cellules végétales.” 2015. Doctoral Dissertation, Limoges. Accessed March 05, 2021. http://www.theses.fr/2015LIMO0132.

MLA Handbook (7^th Edition):

Rezazgui, Olivier. “Towards a bio-inspired photoherbicide : Synthesis and studies of fluorescent tagged or water-soluble : Vers un photo-herbicide marqué ou hydrosoluble bio-inspiré : Synthèse et études de porphyrine en solution et dans les cellules végétales.” 2015. Web. 05 Mar 2021.

Vancouver:

Rezazgui O. Towards a bio-inspired photoherbicide : Synthesis and studies of fluorescent tagged or water-soluble : Vers un photo-herbicide marqué ou hydrosoluble bio-inspiré : Synthèse et études de porphyrine en solution et dans les cellules végétales. [Internet] [Doctoral dissertation]. Limoges; 2015. [cited 2021 Mar 05]. Available from: http://www.theses.fr/2015LIMO0132.

Council of Science Editors:

Rezazgui O. Towards a bio-inspired photoherbicide : Synthesis and studies of fluorescent tagged or water-soluble : Vers un photo-herbicide marqué ou hydrosoluble bio-inspiré : Synthèse et études de porphyrine en solution et dans les cellules végétales. [Doctoral Dissertation]. Limoges; 2015. Available from: http://www.theses.fr/2015LIMO0132

11. Dang, Florian-Xuan. Syntheses and applications of functional dyes based on styrylpyrylium and styrylpyridinium salts : Synthesis of hydrosoluble cryptophanes, designed to encapsulate xenon, and of hemicryptophanes functionnalized to complex lanthanide (III) ions, with the intention to apply them in medical imaging.

Degree: Docteur es, Chimie organique, 2015, Aix-Marseille; Institut des sciences moléculaires de Marseille (ISM2, UMR 7313)

URL: http://www.theses.fr/2015AIXM4372

►

Les travaux effectués durant cette thèse ont eu pour objectif le développement de chromophores fonctionnels à base de sels de styrylpyrylium et styrylpyridinium. Les divers… (more)

▼

Les travaux effectués durant cette thèse ont eu pour objectif le développement de chromophores fonctionnels à base de sels de styrylpyrylium et styrylpyridinium. Les divers composés synthétisés ont montré une très grande flexibilité concernant leurs propriétés optiques, avec notamment des longueurs d’onde d’absorption et d’émission couvrant la quasi-totalité du spectre visible. Associée à la variabilité structurelle inhérente à ce type de chromophore, il est possible d’obtenir des composés aux propriétés modulables, et intégrables dans une large gamme d’applications.Ce manuscrit est constitué de trois parties principales. La première décrit la synthèse et les propriétés photophysiques de divers chromophores obtenus durant cette thèse. La seconde décrit l’approche théorique, utilisée pour faciliter la conception et l’analyse des composés étudiés. Finalement, la troisième partie décrit les applications pour lesquelles certaines variations de sels de styrylpyrylium et styrylpyridinium ont étés spécialement développés.

The work done during this thesis aimed to develop functional chromophores based on styrylpyrylium and styrylpyrylium salts. The compounds synthesized have shown a great flexibility regarding their optical properties, including maximum wavelength of absorption and emission covering almost the entire visible spectrum. Combined to their structural adaptability, it was possible to design various compounds compatible with a wide range of applications.This manuscript is composed of three main parts. The first part describes the synthesis and the photophysical properties of some chromophores obtained during this thesis. The second describes the theoretical approach, used to assist the design and the analysis of the studied compounds. Finally, the third part describes various applications for which some styrylpyrylium and styrylpyridinium salts have been specially designed.

Advisors/Committee Members: Balaban, Teodor Silviu (thesis director).

Subjects/Keywords: Styrylpyrylium; Styrylpyridinium; Synthèse; Chromophores Fonctionnels; Fluorophores; Dft; Td-Dft; Fonctionnalisation de Surfaces; Fonctionnalisation de Peptides; Styrylpyrylium; Styrylpyridinium; Synthesis; Functional Dyes; Fluorophores; Dft; Td-Dft; Surface Functionalization; Peptide Functionalization

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APA · Chicago · MLA · Vancouver · CSE | Export to Zotero / EndNote / Reference Manager

APA (6^th Edition):

Dang, F. (2015). Syntheses and applications of functional dyes based on styrylpyrylium and styrylpyridinium salts : Synthesis of hydrosoluble cryptophanes, designed to encapsulate xenon, and of hemicryptophanes functionnalized to complex lanthanide (III) ions, with the intention to apply them in medical imaging. (Doctoral Dissertation). Aix-Marseille; Institut des sciences moléculaires de Marseille (ISM2, UMR 7313). Retrieved from http://www.theses.fr/2015AIXM4372

Chicago Manual of Style (16^th Edition):

Dang, Florian-Xuan. “Syntheses and applications of functional dyes based on styrylpyrylium and styrylpyridinium salts : Synthesis of hydrosoluble cryptophanes, designed to encapsulate xenon, and of hemicryptophanes functionnalized to complex lanthanide (III) ions, with the intention to apply them in medical imaging.” 2015. Doctoral Dissertation, Aix-Marseille; Institut des sciences moléculaires de Marseille (ISM2, UMR 7313). Accessed March 05, 2021. http://www.theses.fr/2015AIXM4372.

MLA Handbook (7^th Edition):

Dang, Florian-Xuan. “Syntheses and applications of functional dyes based on styrylpyrylium and styrylpyridinium salts : Synthesis of hydrosoluble cryptophanes, designed to encapsulate xenon, and of hemicryptophanes functionnalized to complex lanthanide (III) ions, with the intention to apply them in medical imaging.” 2015. Web. 05 Mar 2021.

Vancouver:

Dang F. Syntheses and applications of functional dyes based on styrylpyrylium and styrylpyridinium salts : Synthesis of hydrosoluble cryptophanes, designed to encapsulate xenon, and of hemicryptophanes functionnalized to complex lanthanide (III) ions, with the intention to apply them in medical imaging. [Internet] [Doctoral dissertation]. Aix-Marseille; Institut des sciences moléculaires de Marseille (ISM2, UMR 7313); 2015. [cited 2021 Mar 05]. Available from: http://www.theses.fr/2015AIXM4372.

Council of Science Editors:

Dang F. Syntheses and applications of functional dyes based on styrylpyrylium and styrylpyridinium salts : Synthesis of hydrosoluble cryptophanes, designed to encapsulate xenon, and of hemicryptophanes functionnalized to complex lanthanide (III) ions, with the intention to apply them in medical imaging. [Doctoral Dissertation]. Aix-Marseille; Institut des sciences moléculaires de Marseille (ISM2, UMR 7313); 2015. Available from: http://www.theses.fr/2015AIXM4372

12. Poidevin, Corentin. Calculs et analyses théoriques d'états excités optiques et magnétiques en série carbo-mère quadrupolaire et organométallique dipolaire : Calculation and analysis of optical and magnetic excited states in series quadrupolare carbo-benzene and dipolar organometallic.

Degree: Docteur es, Physico-chimie théorique, 2015, Université Toulouse III – Paul Sabatier

URL: http://www.theses.fr/2015TOU30250

► Le premier chapitre de cette thèse concerne l'étude théorique des propriétés optiques linéaire et non linéaires de cibles organiques et organométalliques expérimentales de l'équipe, en… (more)

▼ Le premier chapitre de cette thèse concerne l'étude théorique des propriétés optiques linéaire et non linéaires de cibles organiques et organométalliques expérimentales de l'équipe, en particulier de dérivés carbo-benzéniques quadrupolaires. Les méthodes de calcul et d'analyse standard des états excités sont tout d'abord présentées, ainsi que deux outils d'analyse développés dans ce travail concernant : (i) le caractère transfert de charge en termes de densité de " trou " et de " particule ", et (ii) la visualisation du moment dipolaire de transition à partir de la densité de transition tronquée (TTD) aux principales mono-excitations. Les premiers états excités des chromophores calculés au niveau TD-DPT, ainsi qu'au niveau CAS-PT2 pour certains chromophores modèles, sont ensuite analysés. Les spectres d'absorption UV-visible à 1 photon des dérivés carbo-benzéniques s'inscrivent dans le cadre du modèle de Gouterman proposé pour les porphyrines, où les quatre premiers états excités mettent en jeu des combinaisons linéaires de mono-excitations impliquant les quatre mêmes orbitales moléculaires frontières. Les moments dipolaires calculés à partir des TTD rendent bien compte des intensités relatives des bandes d'absorption. Une analogie entre porphyrines et carbo-benzènes est ainsi argumentée. Les densités de " trou " et de " particule " ont été utilisées pour étudier le caractère transfert de charge des premiers états excités de complexes de palladium(II), construits à partir de ligands carbonés riches en électrons et de ligands phosphorés pauvres en électrons. L'efficacité d'absorption à deux photons (ADP), une propriété optique non linéaire du troisième ordre, est ensuite étudiée, Les sections efficaces d'ADP (sADP) ont été calculées, en utilisant la méthode " sum-over-state " (SOS), qui prend en compte la contribution de tous les états excités intermédiaires possibles. La plupart des dérivés carbo-benzéniques étudiés s'inscrivent dans le cadre du " modèle à trois niveaux ", c'est à dire que la contribution d'un état excité intermédiaire domine largement celle des autres. sADP ˜ (µ0i2*µif2)/?E2, où ?E est la différence entre l'énergie de l'état excité intermédiaire (autorisé à un photon) et la moitié de l'énergie de l'état excité final (autorisé à deux photons). Les propriétés d'ADP peuvent alors être analysées à partir des moments dipolaires de transition (µ0i et µif), qui peuvent être calculés à l'aide des TTD, et des énergies de ces deux transitions. Le second chapitre concerne des études du caractère bi- ou poly-radicalaire de molécules organiques réalisées dans le cadre d'une collaboration avec Georges Trinquier et Esmail Alikhani, animée par Jean-Paul Malrieu. Parmi les différents systèmes envisagés, notamment des carbo-benzènes de première, deuxième ou troisième génération ainsi que de nouveaux motifs dont le caractère bi- ou poly-radicalaire singulet à couches ouvertes est tout d'abord étudié par des calculs en symétrie de spin brisée. La décontamination de la solution MS = 0 de symétrie brisée a été ensuite… Advisors/Committee Members: Lepetit, Christine (thesis director), Chauvin, Rémi (thesis director).

Subjects/Keywords: Etat excité; Absorption à deux photons; Chimie théorique; DFT; TD-DFT; Transfert de charge

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APA · Chicago · MLA · Vancouver · CSE | Export to Zotero / EndNote / Reference Manager

APA (6^th Edition):

Poidevin, C. (2015). Calculs et analyses théoriques d'états excités optiques et magnétiques en série carbo-mère quadrupolaire et organométallique dipolaire : Calculation and analysis of optical and magnetic excited states in series quadrupolare carbo-benzene and dipolar organometallic. (Doctoral Dissertation). Université Toulouse III – Paul Sabatier. Retrieved from http://www.theses.fr/2015TOU30250

Chicago Manual of Style (16^th Edition):

Poidevin, Corentin. “Calculs et analyses théoriques d'états excités optiques et magnétiques en série carbo-mère quadrupolaire et organométallique dipolaire : Calculation and analysis of optical and magnetic excited states in series quadrupolare carbo-benzene and dipolar organometallic.” 2015. Doctoral Dissertation, Université Toulouse III – Paul Sabatier. Accessed March 05, 2021. http://www.theses.fr/2015TOU30250.

MLA Handbook (7^th Edition):

Poidevin, Corentin. “Calculs et analyses théoriques d'états excités optiques et magnétiques en série carbo-mère quadrupolaire et organométallique dipolaire : Calculation and analysis of optical and magnetic excited states in series quadrupolare carbo-benzene and dipolar organometallic.” 2015. Web. 05 Mar 2021.

Vancouver:

Poidevin C. Calculs et analyses théoriques d'états excités optiques et magnétiques en série carbo-mère quadrupolaire et organométallique dipolaire : Calculation and analysis of optical and magnetic excited states in series quadrupolare carbo-benzene and dipolar organometallic. [Internet] [Doctoral dissertation]. Université Toulouse III – Paul Sabatier; 2015. [cited 2021 Mar 05]. Available from: http://www.theses.fr/2015TOU30250.

Council of Science Editors:

Poidevin C. Calculs et analyses théoriques d'états excités optiques et magnétiques en série carbo-mère quadrupolaire et organométallique dipolaire : Calculation and analysis of optical and magnetic excited states in series quadrupolare carbo-benzene and dipolar organometallic. [Doctoral Dissertation]. Université Toulouse III – Paul Sabatier; 2015. Available from: http://www.theses.fr/2015TOU30250

13. Presti, Davide. Quantum computational methodologies for the study of molecular crystals : Méthodologies quantiques computationnelles pour l'étude des cristaux moléculaires.

Degree: Docteur es, Chimie Physique et Chimie analytique, 2015, Université Pierre et Marie Curie – Paris VI

URL: http://www.theses.fr/2015PA066101

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Les cristaux moléculaires présentent des applications importantes dans l'électronique/l'optoélectronique, les systèmes 'host-guest', ou encore pour des systèmes mécaniques photo-actifs.Les propriétés mentionnées ci-dessus sont sensiblement affectées… (more)

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Les cristaux moléculaires présentent des applications importantes dans l'électronique/l'optoélectronique, les systèmes 'host-guest', ou encore pour des systèmes mécaniques photo-actifs.Les propriétés mentionnées ci-dessus sont sensiblement affectées par le polymorphisme, qui influence le comportement de chaque composé présent dans une forme cristalline définie. Ce phénomène est rendu difficile à étudier de par la présence d'interactions de dispersion et/ou liaisons hydrogène.Avec l'objectif de décrire précisément ces interactions, et pour prédire des propriétés électroniques, une approche de mécanique quantique (QM) a été adoptée, utilisant la Théorie de la Fonctionnelle de la Densité (DFT).Les avancements les plus importants dans l'étude des cristaux examinées, sont: i) une prédiction correcte de la stabilité relative entre olymorphes, similaire aux résultats prévus par des méthodes plus coûteuses, peut être obtenue par l'utilisation d'une ombinaison entre la DFT et des corrections semi-empiriques moins coûteuses; ii) Le benchmark réalisé ici peut être utile dans le cadre de la création de nouveaux corrections pour la dispersion en DFT; iii) la rédiction de la structure de quatre formes cristallines d'un composé 'host-guest' précédemment synthétisé a été réalisée, notamment grâce aux calculs des déplacements chimiques (RMN) ayant permis de compléter et corriger l'interprétation RMN des résultats expérimentaux; iv) un protocole calculatoire pour l'étude des procédés photophysiques et photochimiques d'un cristal moléculaire thermochromique a été mis en place, basé sur la caractérisation des clusters de molécules extraits du cristal 'bulk' par la mécanique quantique.

Molecular crystals find relevant applications in electronics/optoelectronics, host-guest systems, or photo-activated mechanical systems. The properties mentioned above are severely affected by polymorphism, which influences the behaviour of each compound in a definite crystalline form. This is complicated by the dispersion and/or hydrogen bond interactions, which govern the molecular displacement within the solid. In order to describe accurately these interactions, and to predict advanced electronic properties, a quantum (QM) computational approach has been adopted, at the Density Functional Theory (DFT) level. The more notable advancements in the characterization of the studied crystals are: i) the demonstration that a wise combination of DFT and costless semiempirical corrections for dispersion leads to predict accurately the relative stability between polymorphs, almost at the same level of higher and costly methods; ii) The benchmarking carried out against these last can be exploited to design new dispersion-correction schemes for DFT iii) the structural prediction of four crystal forms of a solid host-guest compound previously synthetized, for that we addressed and clarified some lacks on the experimental NMR interpretation, through calculated NMR chemical shifts; iv) the optimization of a computational protocol for the study of the…

Advisors/Committee Members: Menabue, Ledi (thesis director), Gérard, Hélène (thesis director).

Subjects/Keywords: Cristaux moléculaires; Dft; Td-Dft; Polymorphisme; Stabilité; Photophysique; Molecular crystals; Polymorphism; 540

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APA (6^th Edition):

Presti, D. (2015). Quantum computational methodologies for the study of molecular crystals : Méthodologies quantiques computationnelles pour l'étude des cristaux moléculaires. (Doctoral Dissertation). Université Pierre et Marie Curie – Paris VI. Retrieved from http://www.theses.fr/2015PA066101

Chicago Manual of Style (16^th Edition):

Presti, Davide. “Quantum computational methodologies for the study of molecular crystals : Méthodologies quantiques computationnelles pour l'étude des cristaux moléculaires.” 2015. Doctoral Dissertation, Université Pierre et Marie Curie – Paris VI. Accessed March 05, 2021. http://www.theses.fr/2015PA066101.

MLA Handbook (7^th Edition):

Presti, Davide. “Quantum computational methodologies for the study of molecular crystals : Méthodologies quantiques computationnelles pour l'étude des cristaux moléculaires.” 2015. Web. 05 Mar 2021.

Vancouver:

Presti D. Quantum computational methodologies for the study of molecular crystals : Méthodologies quantiques computationnelles pour l'étude des cristaux moléculaires. [Internet] [Doctoral dissertation]. Université Pierre et Marie Curie – Paris VI; 2015. [cited 2021 Mar 05]. Available from: http://www.theses.fr/2015PA066101.

Council of Science Editors:

Presti D. Quantum computational methodologies for the study of molecular crystals : Méthodologies quantiques computationnelles pour l'étude des cristaux moléculaires. [Doctoral Dissertation]. Université Pierre et Marie Curie – Paris VI; 2015. Available from: http://www.theses.fr/2015PA066101

14. Vérité, Pauline. Modelling of excited state proton transfer in in fluorescent dyes : Modélisation quantique de transferts de protons à l'état excité.

Degree: Docteur es, Chimie théorique, physique, analytique, 2020, Nantes

URL: http://www.theses.fr/2020NANT4014

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Cette thèse est dédiée à l'exploration des surfaces d'énergie potentielle des états électroniques excités de colorants "ESIPT" (Excited-State Intramolecular Proton Transfer) à l'aide d'approches de… (more)

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Cette thèse est dédiée à l'exploration des surfaces d'énergie potentielle des états électroniques excités de colorants "ESIPT" (Excited-State Intramolecular Proton Transfer) à l'aide d'approches de chimie quantique. Le phénomène ESIPT s’observe typiquement dans des molécules présentant une liaison hydrogène intramoléculaire forte. Le changement de géométrie provoqué par ce transfert permet d’obtenir une grande différence entre l’absorption et l’émission (grand déplacement de Stokes), ouvrant la voie à de multiples applications. Le but de cette thèse est d'identifier les substituants les plus adéquats pour obtenir des signatures d’émission spécifiques, en étroite collaboration avec le groupe expérimental de G. Ulrich à Strasbourg. Pour ce faire, la théorie fonctionnelle de la densité dépendante du temps (TD-DFT) ainsi que des approches post-Hartree-Fock [ADC(2) et CC2] ont été utilisées pour modéliser les propriétés de nombreux colorants. Une attention particulière a été portée aux effets de l’environnement avec l’utilisation d’approches de continuum sous leurs formes de réponse linéaire (LR) et de réponse linéaire corrigée (cLR). Les travaux réalisés lors cette thèse ont permis : i) d’évaluer l'impact des auxochromes (accepteurs et donneurs d'électrons) sur la stabilité des tautomères à l’état excité ; ii) de quantifier les états de transition entre deux ou trois formes tautomériques ; iii) de déterminer les propriétés spectrales des isomères ; et iv) d’identifier les espèces émissives dans le cas d’un système acidochrome complexe

This thesis is dedicated to the exploration of potential energy surfaces of excited electronic states of "ESIPT" (Excited-State Intramolecular Proton Transfer) dyes, using quantum chemistry approaches. The ESIPT phenomenon is typically found in molecules possessing a strong intramolecular hydrogen bond. The change in geometry induced by the ESIPT yields a large difference between the absorption and emission wavelengths (large Stokes’ shift), paving the way to multiple applications. The aim of this thesis is to identify the most suitable auxochromes to obtain specific emissive signatures, in close collaboration with the experimental group of G. Ulrich (Strasbourg). To this end, Time-Dependent Density Functional Theory (TD-DFT) as well as post-Hartree- Fock approaches [ADC(2) and CC2] have been used to model the properties of many dyes. A specific attention was paid to accurately model the environmental effects by using continuum approaches in their linear response (LR) and corrected linear response (cLR) forms. The work carried out during this thesis allowed: i) to evaluate the impact of auxochromes (acceptors and electron donors) on the stability of the tautomers in the excited state; ii) to quantify the transition states between two or three tautomeric forms; iii) to determine the spectral properties of all relevant isomers; and iv) to identify the emissive species in a complex acidochromic system.

Advisors/Committee Members: Jacquemin, Denis (thesis director).

Subjects/Keywords: Calcul ab initio; Colorants ESIPT; TD-DFT; Dérivés hydroxyphenylbenzoxazole

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APA · Chicago · MLA · Vancouver · CSE | Export to Zotero / EndNote / Reference Manager

APA (6^th Edition):

Vérité, P. (2020). Modelling of excited state proton transfer in in fluorescent dyes : Modélisation quantique de transferts de protons à l'état excité. (Doctoral Dissertation). Nantes. Retrieved from http://www.theses.fr/2020NANT4014

Chicago Manual of Style (16^th Edition):

Vérité, Pauline. “Modelling of excited state proton transfer in in fluorescent dyes : Modélisation quantique de transferts de protons à l'état excité.” 2020. Doctoral Dissertation, Nantes. Accessed March 05, 2021. http://www.theses.fr/2020NANT4014.

MLA Handbook (7^th Edition):

Vérité, Pauline. “Modelling of excited state proton transfer in in fluorescent dyes : Modélisation quantique de transferts de protons à l'état excité.” 2020. Web. 05 Mar 2021.

Vancouver:

Vérité P. Modelling of excited state proton transfer in in fluorescent dyes : Modélisation quantique de transferts de protons à l'état excité. [Internet] [Doctoral dissertation]. Nantes; 2020. [cited 2021 Mar 05]. Available from: http://www.theses.fr/2020NANT4014.

Council of Science Editors:

Vérité P. Modelling of excited state proton transfer in in fluorescent dyes : Modélisation quantique de transferts de protons à l'état excité. [Doctoral Dissertation]. Nantes; 2020. Available from: http://www.theses.fr/2020NANT4014

15. Paulino Neto, Romain. Développement et application de méthodes corrélées pour la description de systèmes moléculaires : Development and application of correlated methods for the description of molecular systems.

Degree: Docteur es, Chimie théorique, 2014, Université Pierre et Marie Curie – Paris VI

URL: http://www.theses.fr/2014PA066216

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Ces travaux de thèse se sont concentrés sur le développement, l'implémentation et l'application de différents types de méthodes quantiques prenant la corrélation électronique en compte,… (more)

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Ces travaux de thèse se sont concentrés sur le développement, l'implémentation et l'application de différents types de méthodes quantiques prenant la corrélation électronique en compte, dans le but de fournir des outils performants pour la description de systèmes moléculaires à l'état fondamental et excité. La méthode dite DMRG (Density Matrix Renormalization Group) a été étudiée et un logiciel correspondant a été développé en FORTRAN. Cette méthode permet de limiter le nombre d'états électroniques à prendre en compte, ce qui fait gagner du temps de calcul, tout en assurant une précision des résultats du même ordre que celle fournie par les toutes meilleures méthodes post-Hartree-Fock actuelles. Dans la deuxième partie de cette thèse, nous avons utilisé une autre méthode : la DFT (Density Functional Theory). Une étude théorique a été effectuée sur deux fonctionnelles à séparation de portée (HISS-A et -B) afin d'évaluer dans quelle mesure ces fonctionnelles, développées au départ pour l'étude des systèmes métalliques, pouvaient être appliquées à la description de l'état fondamental et excité de systèmes moléculaires hautement conjugués. Nous avons également utilisé la DFT afin de modéliser et rationaliser le comportement photo-physique d'un composé moléculaire présentant une émission dite " duale ". Nous avons pu ainsi caractériser le comportement complexe de la molécule à l'état excité et expliquer les résultats surprenants qui avaient été observés, en particulier au niveau des spectres d'émission UV et d'excitation de fluorescence. Le phénomène d'émission duale observé a ainsi pu être lié à la présence d'un degré de liberté conformationnel important de la molécule.

In the last few years, a lot of energy has been put forward in the area of quantum chemistry to develop new methods, or to improve existing methods, that are able to describe very precisely the electronic structure of molecular systems. In this manuscript, a precise overview of such a method (namely the Density Matrix Renormalization Group, DMRG method) is given. A software able to carry out DMRG calculations has indeed been developed from scratch in the laboratory during this thesis. This method can be seen as a post-Hartree-Fock method, in which only the electronic states that are relevant for the correct description of the molecule are kept. In this way, the computational cost remains acceptable, and the results are in line with those given by "exact" methods such as full-CI. Density Functional Theory (DFT) has also been investigated in this work. DFT and TD-DFT calculations have indeed also been carried out. The performances of two middle-range-separated functionals, namely HISS-A and HISS-B, to describe electronic transitions in conjugated molecules have been probed in a theory vs. theory study. Those functionals, which had been first developed for the study of metals, show to be adequate for the correct description of electronic excitations of chromophores and of push-pull molecules. Optical properties of a dual emittor have also been studied…

Advisors/Committee Members: Ciofini, Ilaria (thesis director).

Subjects/Keywords: Dmrg; Développement; Dft; Td-dft; Hiss; Émission duale; Density Matrix Renormalization Group; Density Functional Theory; 540

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APA · Chicago · MLA · Vancouver · CSE | Export to Zotero / EndNote / Reference Manager

APA (6^th Edition):

Paulino Neto, R. (2014). Développement et application de méthodes corrélées pour la description de systèmes moléculaires : Development and application of correlated methods for the description of molecular systems. (Doctoral Dissertation). Université Pierre et Marie Curie – Paris VI. Retrieved from http://www.theses.fr/2014PA066216

Chicago Manual of Style (16^th Edition):

Paulino Neto, Romain. “Développement et application de méthodes corrélées pour la description de systèmes moléculaires : Development and application of correlated methods for the description of molecular systems.” 2014. Doctoral Dissertation, Université Pierre et Marie Curie – Paris VI. Accessed March 05, 2021. http://www.theses.fr/2014PA066216.

MLA Handbook (7^th Edition):

Paulino Neto, Romain. “Développement et application de méthodes corrélées pour la description de systèmes moléculaires : Development and application of correlated methods for the description of molecular systems.” 2014. Web. 05 Mar 2021.

Vancouver:

Paulino Neto R. Développement et application de méthodes corrélées pour la description de systèmes moléculaires : Development and application of correlated methods for the description of molecular systems. [Internet] [Doctoral dissertation]. Université Pierre et Marie Curie – Paris VI; 2014. [cited 2021 Mar 05]. Available from: http://www.theses.fr/2014PA066216.

Council of Science Editors:

Paulino Neto R. Développement et application de méthodes corrélées pour la description de systèmes moléculaires : Development and application of correlated methods for the description of molecular systems. [Doctoral Dissertation]. Université Pierre et Marie Curie – Paris VI; 2014. Available from: http://www.theses.fr/2014PA066216

16. Garcia, Ricardo D\'Agostino. Modelagem molecular (TD-DFT) aplicada à simulação de espectros UV para cinamatos com perfil de filtros solares.

Degree: Mestrado, Insumos Farmacêuticos, 2014, University of São Paulo

URL: http://www.teses.usp.br/teses/disponiveis/9/9138/tde-11082014-162702/ ;

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O câncer de pele se apresenta como um sério problema de saúde pública mundial, sendo incidente nos cinco continentes. As ações relacionadas à prevenção dessa… (more)

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O câncer de pele se apresenta como um sério problema de saúde pública mundial, sendo incidente nos cinco continentes. As ações relacionadas à prevenção dessa doença envolvem, entre outras coisas, a utilização de protetores solares e a educação em saúde. Em virtude do aumento do número de indivíduos com câncer de pele a cada ano, é de grande valor estudos de entendimento e desenvolvimento de filtros solares melhores e mais seguros. Os produtos utilizados com a finalidade de proteger a pele dos raios solares ultravioletas (UV) possuem em sua composição filtros solares, que podem ter ação física, refletindo e dissipando a radiação UV; ou ação química, absorvendo a radiação UV. Os filtros químicos podem apresentar absorção em UVB (290-320 nm), UVA (320-400 nm) ou em ambas as faixas, sendo considerados de amplo espectro. . Dentre as várias classes de compostos com perfil de filtro solar UVB, os cinamatos destacam-se por apresentarem boa eficácia e excelente custo-benefício. A aplicação de cálculos teóricos tornou-se indispensável no planejamento de fármacos e nos estudos de mecanismo de ação de moléculas bioativas, visto a diminuição de tempo e custos em pesquisa e desenvolvimento. O desenvolvimento de métodos quânticos robustos, como o TD-DFT, permitiu a simulação de propriedades experimentais in silico, tais como espectros de RMN e UV. Diante deste panorama, aplicamos tal método na simulação de espectros UV para os cinamatos com perfil de filtros solares. Realizou-se uma busca do melhor funcional para simulação dos espectros, na qual se determinou que os funcionais B3LYP e B3P86 apresentaram melhores resultados quando comparados ao espectro experimental do composto p-metoxicinamato de etilexila determinado em metanol. Foram simulados os espectros de UV para sete compostos derivados do ácido cinâmico, os quais apresentaram λ máximo próximo a 310 nm, como descrito na literatura. Observou-se que a energia média para que ocorra a principal transição eletrônica, de HOMO para LUMO, é de 3,95 eV. O método mostrou-se adequado para a determinação de espectros UV para a classe dos cinamatos e pode ser utilizado na busca de novos compostos dessa classe a serem empregados como filtros solares.

Skin cancer presents itself as a very serious world public health problem, being incident all over the five continents. Using sunscreen and receiving health education, among other factors, are related to prevent the disease. The number of people with skin cancer increases every year, therefore, studies for better knowledge and development for better and safer sunscreens are crucial. Products used with the intention to protect the skin from ultraviolet sunrays (UV) are partially composed by sunscreen, which may lead to two different reactions, a physical reaction, that reflects and ceases the UV radiation; or a chemical reaction, that absorbs the UV radiation. Chemical filters may present absorption in UVB (290-320 nm), UVA (320 400 nm) or in both, which is considered as broad spectrum. Among the various types of compound forms with…

Advisors/Committee Members: Trossini, Gustavo Henrique Goulart.

Subjects/Keywords: Câncer de pele; Cinamatos; Cinnamates; Filtros solares; Modelagem molecular; Molecular modeling; Skin cancer; Sunscreens; Teoria do funcional da densidade tempo-dependente (TD-DFT); Time-dependent density functional theory (TD-DFT)

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APA · Chicago · MLA · Vancouver · CSE | Export to Zotero / EndNote / Reference Manager

APA (6^th Edition):

Garcia, R. D. (2014). Modelagem molecular (TD-DFT) aplicada à simulação de espectros UV para cinamatos com perfil de filtros solares. (Masters Thesis). University of São Paulo. Retrieved from http://www.teses.usp.br/teses/disponiveis/9/9138/tde-11082014-162702/ ;

Chicago Manual of Style (16^th Edition):

Garcia, Ricardo D\'Agostino. “Modelagem molecular (TD-DFT) aplicada à simulação de espectros UV para cinamatos com perfil de filtros solares.” 2014. Masters Thesis, University of São Paulo. Accessed March 05, 2021. http://www.teses.usp.br/teses/disponiveis/9/9138/tde-11082014-162702/ ;.

MLA Handbook (7^th Edition):

Garcia, Ricardo D\'Agostino. “Modelagem molecular (TD-DFT) aplicada à simulação de espectros UV para cinamatos com perfil de filtros solares.” 2014. Web. 05 Mar 2021.

Vancouver:

Garcia RD. Modelagem molecular (TD-DFT) aplicada à simulação de espectros UV para cinamatos com perfil de filtros solares. [Internet] [Masters thesis]. University of São Paulo; 2014. [cited 2021 Mar 05]. Available from: http://www.teses.usp.br/teses/disponiveis/9/9138/tde-11082014-162702/ ;.

Council of Science Editors:

Garcia RD. Modelagem molecular (TD-DFT) aplicada à simulação de espectros UV para cinamatos com perfil de filtros solares. [Masters Thesis]. University of São Paulo; 2014. Available from: http://www.teses.usp.br/teses/disponiveis/9/9138/tde-11082014-162702/ ;

17. Ramos, Tárcius Nascimento. Efeitos de solventes nos espectros de absorção e emissão da Dimethoxy Curcumin.

Degree: Mestrado, Física, 2015, University of São Paulo

URL: http://www.teses.usp.br/teses/disponiveis/43/43134/tde-12052015-110036/ ;

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A Curcumin há muito tempo é utilizada como condimento, colorífico e na medicina tradicional asiática. Conhecida como açafrão-da-índia, recentemente tem chamado a atenção devido ao… (more)

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A Curcumin há muito tempo é utilizada como condimento, colorífico e na medicina tradicional asiática. Conhecida como açafrão-da-índia, recentemente tem chamado a atenção devido ao grande potencial medicinal. Surgiram trabalhos principalmente sobre seus supostos efeitos benignos no tratamento de câncer e Alzheimer porém não limitados a estas enfermidades. Na tentativa de otimizar as propriedades medicinais surgiu a Dimethoxy Curcumin, um composto sintético que apresenta maior citotoxicidade e estabilidade biológica que a Curcumin. A maioria das reações químicas e biológicas ocorrem em soluções e os efeitos dos solventes são de extrema importância e complexidade. Neste trabalho nós estudamos os efeitos dos solventes ciclohexano e acetonitrila nos espectros de absorção e emissão da Dimethoxy Curcumin. Consideramos a contribuição de diferentes isômeros e estados excitados usando a Teoria do Funcional Densidade Dependente do Tempo (TD-DFT) utilizando a aproximação Modelo Contínuo Polarizável para o solvente. Nós observamos que as energias de emissão dos estados singletos sofrem um deslocamento para o vermelho enquanto que os estados tripletos sofrem um deslocamento para o azul. Respondemos estas questões analisando a variação do momento de dipolo durante a transição. Neste trabalho encontramos boa concordância com os valores experimentais dos espectros de absorção, emissão, deslocamento espectral e deslocamento Stokes.

The Curcumin has long been used as a condiment, pigment and in the traditional Asian medicine. Known as turmeric, recently has attracted attention because of the large medical potential. Several studies were made mainly about the supposed benign effects in the treatment of cancer and Alzheimer but not limited to these diseases. Attempt to optimize their medicinal properties there appeared the Dimethoxy Curcumin, a synthetic compound that has a higher cytotoxicity and biological stability than Curcumin. Most of the chemical and biological reactions occur in solutions and the solvent effects are of great importance and complexity. In the present work, we study the effects of the solvents cyclohexane and acetonitrile in the absorption and emission spectra of Dimethoxy Curcumin. We consider the contribution of various isomers and excited states using the Time Dependent Density Functional Theory (TD-DFT) with the Polarizable Continuum Model (PCM) approximation for the solvent. We observe that the emission energy of the singlet states are red shifted while the triplet states are blue shifted. We address this by analyzing the dipole moment variation after the transition. We find good agreement with the experimental values for the absorption, emission, spectral shift and Stokes shift

Advisors/Committee Members: Canuto, Sylvio Roberto Accioly.

Subjects/Keywords: deslocamento Stokes; Dimethoxy Curcumin; Dimethoxy Curcumin; efeitos de solventes; emission energy; energia de emissão; solvent effects; Stokes shift; TD-DFT.; TD-DFT.

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APA · Chicago · MLA · Vancouver · CSE | Export to Zotero / EndNote / Reference Manager

APA (6^th Edition):

Ramos, T. N. (2015). Efeitos de solventes nos espectros de absorção e emissão da Dimethoxy Curcumin. (Masters Thesis). University of São Paulo. Retrieved from http://www.teses.usp.br/teses/disponiveis/43/43134/tde-12052015-110036/ ;

Chicago Manual of Style (16^th Edition):

Ramos, Tárcius Nascimento. “Efeitos de solventes nos espectros de absorção e emissão da Dimethoxy Curcumin.” 2015. Masters Thesis, University of São Paulo. Accessed March 05, 2021. http://www.teses.usp.br/teses/disponiveis/43/43134/tde-12052015-110036/ ;.

MLA Handbook (7^th Edition):

Ramos, Tárcius Nascimento. “Efeitos de solventes nos espectros de absorção e emissão da Dimethoxy Curcumin.” 2015. Web. 05 Mar 2021.

Vancouver:

Ramos TN. Efeitos de solventes nos espectros de absorção e emissão da Dimethoxy Curcumin. [Internet] [Masters thesis]. University of São Paulo; 2015. [cited 2021 Mar 05]. Available from: http://www.teses.usp.br/teses/disponiveis/43/43134/tde-12052015-110036/ ;.

Council of Science Editors:

Ramos TN. Efeitos de solventes nos espectros de absorção e emissão da Dimethoxy Curcumin. [Masters Thesis]. University of São Paulo; 2015. Available from: http://www.teses.usp.br/teses/disponiveis/43/43134/tde-12052015-110036/ ;

18. Mrđan Gorana. Sinteza i fizičko-hemijska karakterizacija N-aromatičnih monosupstituisanih derivata karbohidrazona i tiokarbohidrazona.

Degree: 2020, University of Novi Sad

URL: https://www.cris.uns.ac.rs/DownloadFileServlet/Disertacija159532792962248.pdf?controlNumber=(BISIS)114864&fileName=159532792962248.pdf&id=16248&source=OATD&language=en ; https://www.cris.uns.ac.rs/record.jsf?recordId=114864&source=OATD&language=en

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U ovoj doktorskoj disertaciji je radi fizičko-hemijske karakterizacije i ispitivanja potencijalne biološke aktivnosti sintetisano 40 derivata mono(tio)karbohidrazona. Strukture dobijenih jedinjenja su potvrđene NMR i … (more)

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U ovoj doktorskoj disertaciji je radi fizičko-hemijske karakterizacije i ispitivanja potencijalne biološke aktivnosti sintetisano 40 derivata mono(tio)karbohidrazona. Strukture dobijenih jedinjenja su potvrđene NMR i FT–IR spektroskopijom, elementalnom i rendgenskom strukturnom analizom. Uticaj rastvarača i prisutnog supstituenta na položaje apsorpcionih maksimuma ispitani su po principima LSER i LFER metoda. Teorijski proračuni za sintetisana jedinjenja izvedeni su primenom TD–DFT metode. Jonizacione konstante derivata mono(tio)karbohidrazona su određene potenciometrijskim titracijama. Antioksidativna aktivnost je određena primenom tri testa: DPPH, ABTS i FRAP testa. Antimikrobna aktivnost je ispitana mikrodilucionom metodom na dva soja bakterija: Staphylococcus aureus i Escherichia coli. Za jedinjenja koja su pokazali antimikrobnu aktivnost je ispitan procenat citotoksičnosti. Sveukupan zaključak o sličnosti i razlikama sintetisanih derivata izveden je na osnovu multivarijatnih metoda klaster analize i analize glavnih komponenti.

In this doctoral dissertation, 40 mono(thio)carbohydrazone derivatives were synthesized for the purpose of physico-chemical characterization and examination of potential biological activity. The structures of the obtained compounds were confirmed by NMR and FT –IR spectroscopy, elemental analysis and X-ray structural analysis. The influence of solvent and substituent present on the positions of absorption maxima was examined according to the principles of LSER and LFER methods. Theoretical calculations for the synthesized compounds were performed by the TD–DFT method. The acid constants of mono(thio)carbohydrazone derivatives were determined by potentiometric titrations. Antioxidant activity was determined using three tests: DPPH, ABTS and FRAP test. Antimicrobial activity was examined by microdilution method on two strains of bacteria: Staphylococcus aureus and Escherichia coli. The percentage of cytotoxicity was examined for compounds that showed antimicrobial activity. Overall conclusion about the similarities and differences of the synthesized derivatives was studied by multivariate methods of…

Advisors/Committee Members: Matijević Borko, Vaštag Đenđi, Apostolov Suzana, Verbić Tatjana, Božić Aleksandra.

Subjects/Keywords: karbohidrazoni, tiokarbohidrazoni, UV–Vis, TD–DFT, jonizacione konstante, antioksidativni potencijal, antimikrobna aktivnost, citotoksičnost, hemometrijska analiza; carbohydrazones, thiocarbohydrazones, UV–Vis, TD–DFT, ionization constants, antioxidative potential, antimicrobial activity, citotoxicity, chemometric analysis

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APA · Chicago · MLA · Vancouver · CSE | Export to Zotero / EndNote / Reference Manager

APA (6^th Edition):

Gorana, M. (2020). Sinteza i fizičko-hemijska karakterizacija N-aromatičnih monosupstituisanih derivata karbohidrazona i tiokarbohidrazona. (Thesis). University of Novi Sad. Retrieved from https://www.cris.uns.ac.rs/DownloadFileServlet/Disertacija159532792962248.pdf?controlNumber=(BISIS)114864&fileName=159532792962248.pdf&id=16248&source=OATD&language=en ; https://www.cris.uns.ac.rs/record.jsf?recordId=114864&source=OATD&language=en

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Chicago Manual of Style (16^th Edition):

Gorana, Mrđan. “Sinteza i fizičko-hemijska karakterizacija N-aromatičnih monosupstituisanih derivata karbohidrazona i tiokarbohidrazona.” 2020. Thesis, University of Novi Sad. Accessed March 05, 2021. https://www.cris.uns.ac.rs/DownloadFileServlet/Disertacija159532792962248.pdf?controlNumber=(BISIS)114864&fileName=159532792962248.pdf&id=16248&source=OATD&language=en ; https://www.cris.uns.ac.rs/record.jsf?recordId=114864&source=OATD&language=en.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

MLA Handbook (7^th Edition):

Gorana, Mrđan. “Sinteza i fizičko-hemijska karakterizacija N-aromatičnih monosupstituisanih derivata karbohidrazona i tiokarbohidrazona.” 2020. Web. 05 Mar 2021.

Vancouver:

Gorana M. Sinteza i fizičko-hemijska karakterizacija N-aromatičnih monosupstituisanih derivata karbohidrazona i tiokarbohidrazona. [Internet] [Thesis]. University of Novi Sad; 2020. [cited 2021 Mar 05]. Available from: https://www.cris.uns.ac.rs/DownloadFileServlet/Disertacija159532792962248.pdf?controlNumber=(BISIS)114864&fileName=159532792962248.pdf&id=16248&source=OATD&language=en ; https://www.cris.uns.ac.rs/record.jsf?recordId=114864&source=OATD&language=en.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Council of Science Editors:

Gorana M. Sinteza i fizičko-hemijska karakterizacija N-aromatičnih monosupstituisanih derivata karbohidrazona i tiokarbohidrazona. [Thesis]. University of Novi Sad; 2020. Available from: https://www.cris.uns.ac.rs/DownloadFileServlet/Disertacija159532792962248.pdf?controlNumber=(BISIS)114864&fileName=159532792962248.pdf&id=16248&source=OATD&language=en ; https://www.cris.uns.ac.rs/record.jsf?recordId=114864&source=OATD&language=en

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

19. Mariana Romano Camilo. Compostos de metais de transição neuroativos: investigações fotoquímicas, fotofísicas, físico-químicas e citotoxicidade para drogas neuroativas em fase III.

Degree: 2010, Universidade Federal de São Carlos

URL: http://www.bdtd.ufscar.br/htdocs/tedeSimplificado//tde_busca/arquivo.php?codArquivo=3785

► Neste trabalho estão descritas as propriedades fotoquímicas e fotofísicas de complexos do tipo cis-[Ru(α-diimina)2(4Apy)2]2+ em que 4Apy = 4-aminopiridina, α- diimina = 1,10-fenantrolina (phen) (1),… (more)

▼ Neste trabalho estão descritas as propriedades fotoquímicas e fotofísicas de complexos do tipo cis-[Ru(α-diimina)2(4Apy)2]2+ em que 4Apy = 4-aminopiridina, α- diimina = 1,10-fenantrolina (phen) (1), 4,7-difenil-1,10-fenantrolina (Ph2phen) (2), 2,2-bipiridina (bpy) (3) e 4,4-dimetil-2,2-bipiridina (Me2bpy) (4). Os quatro complexos foram caracterizados utilizando as técnicas espectroscópicas de RMN de 1H, UV-vis, emissão e de HPLC. As estruturas de Raio-X dos complexos 1 e 3 foram obtidas e são descritas. Os quatro complexos são térmicamente estáveis por muitas horas em solução aquosa e não aquosa e são coloridos. Os espectros de absorção eletrônica são caracterizados por dois ombros largos para os complexos derivados do ligante phen e por um pico e um ombro para os complexos derivados do ligante bpy. Os quatro complexos apresentaram dois estados excitados emissivos a temperatura ambiente em solução fluida; os tempos de vida de emissão (Tem) são dependentes do solvente (CH3CN e DMF), do comprimento de onda de excitação e do ligante α-diimina usado e são atribuídos a população de dois estados excitados de MLCT com spins tripleto e singleto (3MLCT e 1MLCT). Os experimentos de fotólise contínua em acetonitrila para os complexos cis-[Ru(α-diimina)2(4Apy)2]2+, acompanhada pelas técnicas espectroscópicas (UV-vis, luminescência, RMN de 1H e HPLC), levaram a dissociação do ligante 4Apy produzindo o complexo monoacetonitrila (para 2, 3 e 4) e o complexo bis-acetonitrila (para 1). O valor obtido para o rendimento quântico de substituição (subs) para irradiação com luz de 420 nm foi significativo para o complexo 1 (0,233), mas diminuiu para os demais complexos: 2 (0,044), 3 (0,145) e 4 (0,152). A análise da cinética da reação fotoquímica mais lenta (complexo 2) para a mais rápida (complexo 1) resulta em um valor de kobs (a constante de velocidade para a reação de fotossubstituição) sete vezes maior para o complexo 1 em relação ao complexo 2. Nossos dados espectroscópicos e os cálculos de DFT/TD-DFT confirmam que ambos os ligantes α-diimina e 4Apy atuam como bons doadores α-. Entre os ligantes XVI α-diimina estudados, o ligante phen é o que apresenta o maior comportamento doador α- para o átomo de Ru (II) (no complexo 1) quando comparado com os outros ligantes Ph2phen, bpy e Me2bpy (nos complexos 2, 3 e 4, respectivamente). Com base nestes dados é razoável supor que quanto maior a densidade eletrônica sobre o Ru(II) mais fraca fica a ligação Ru-4Apy favorecendo a labilização deste ligante. De acordo com estas considerações experimentais e da análise computacional de distribuição de cargas NBO (do inglês, Natural Bond Orbital) sobre o átomo de Ru(II) é alta para o complexo 1 (+0,287) e relativamente baixa para os complexos 2, 3 e 4 (~+0,63). Esta análise mostra também que a carga negativa sobre o ligante phen é significativamente reduzida para ~0,12 (1) e ~0,05 nos complexos 2, 3 e 4 sugerindo, como esperado, uma doação α forte e retro-doação fraca no complexo 1 quando comparado… Advisors/Committee Members: Rose Maria Carlos.

Subjects/Keywords: Química inorgânica; Complexos de rutênio; Aminopiridina; Fotoquímica; TD-DFT (Métodos de cálculos computacionais); QUIMICA INORGANICA

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APA · Chicago · MLA · Vancouver · CSE | Export to Zotero / EndNote / Reference Manager

APA (6^th Edition):

Camilo, M. R. (2010). Compostos de metais de transição neuroativos: investigações fotoquímicas, fotofísicas, físico-químicas e citotoxicidade para drogas neuroativas em fase III. (Thesis). Universidade Federal de São Carlos. Retrieved from http://www.bdtd.ufscar.br/htdocs/tedeSimplificado//tde_busca/arquivo.php?codArquivo=3785

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Chicago Manual of Style (16^th Edition):

Camilo, Mariana Romano. “Compostos de metais de transição neuroativos: investigações fotoquímicas, fotofísicas, físico-químicas e citotoxicidade para drogas neuroativas em fase III.” 2010. Thesis, Universidade Federal de São Carlos. Accessed March 05, 2021. http://www.bdtd.ufscar.br/htdocs/tedeSimplificado//tde_busca/arquivo.php?codArquivo=3785.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

MLA Handbook (7^th Edition):

Camilo, Mariana Romano. “Compostos de metais de transição neuroativos: investigações fotoquímicas, fotofísicas, físico-químicas e citotoxicidade para drogas neuroativas em fase III.” 2010. Web. 05 Mar 2021.

Vancouver:

Camilo MR. Compostos de metais de transição neuroativos: investigações fotoquímicas, fotofísicas, físico-químicas e citotoxicidade para drogas neuroativas em fase III. [Internet] [Thesis]. Universidade Federal de São Carlos; 2010. [cited 2021 Mar 05]. Available from: http://www.bdtd.ufscar.br/htdocs/tedeSimplificado//tde_busca/arquivo.php?codArquivo=3785.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Council of Science Editors:

Camilo MR. Compostos de metais de transição neuroativos: investigações fotoquímicas, fotofísicas, físico-químicas e citotoxicidade para drogas neuroativas em fase III. [Thesis]. Universidade Federal de São Carlos; 2010. Available from: http://www.bdtd.ufscar.br/htdocs/tedeSimplificado//tde_busca/arquivo.php?codArquivo=3785

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

University of Debrecen

20. Mezei, Bettina. Réz(II)-komplexek vizsgálata elméleti kémiai módszerekkel .

Degree: DE – Természettudományi és Technológiai Kar – Kémiai Intézet, University of Debrecen

URL: http://hdl.handle.net/2437/276218

► Réz(II)-komplexek UV-látható spektrumának jellemzése TD-DFT módszerrel. Az alapállapoti geometria vertikális elektronátmeneteinek számítása. A felhasznált 11 funkcionál rangsorolása teljesítményük alapján. Az axiális vízmolekula hatása négy erős… (more)

Subjects/Keywords: Réz(II)-komplex; TD-DFT; funkcionál

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APA · Chicago · MLA · Vancouver · CSE | Export to Zotero / EndNote / Reference Manager

APA (6^th Edition):

Mezei, B. (n.d.). Réz(II)-komplexek vizsgálata elméleti kémiai módszerekkel . (Thesis). University of Debrecen. Retrieved from http://hdl.handle.net/2437/276218

Note: this citation may be lacking information needed for this citation format:
No year of publication.
Not specified: Masters Thesis or Doctoral Dissertation

Chicago Manual of Style (16^th Edition):

Mezei, Bettina. “Réz(II)-komplexek vizsgálata elméleti kémiai módszerekkel .” Thesis, University of Debrecen. Accessed March 05, 2021. http://hdl.handle.net/2437/276218.

Note: this citation may be lacking information needed for this citation format:
No year of publication.
Not specified: Masters Thesis or Doctoral Dissertation

MLA Handbook (7^th Edition):

Mezei, Bettina. “Réz(II)-komplexek vizsgálata elméleti kémiai módszerekkel .” Web. 05 Mar 2021.

Note: this citation may be lacking information needed for this citation format:
No year of publication.

Vancouver:

Mezei B. Réz(II)-komplexek vizsgálata elméleti kémiai módszerekkel . [Internet] [Thesis]. University of Debrecen; [cited 2021 Mar 05]. Available from: http://hdl.handle.net/2437/276218.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation
No year of publication.

Council of Science Editors:

Mezei B. Réz(II)-komplexek vizsgálata elméleti kémiai módszerekkel . [Thesis]. University of Debrecen; Available from: http://hdl.handle.net/2437/276218

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation
No year of publication.

21. Wilbraham, Liam. Etude théorique des processus d'état excité dans la phase condensée : Theoretical Study of Excited-state Processes in the Condensed Phase.

Degree: Docteur es, Chimie Physique, 2017, Paris Sciences et Lettres (ComUE)

URL: http://www.theses.fr/2017PSLEC001

►

Nous proposons de développer une méthodologie théorique pour étudier l’influence de stimuli externes sur les cristaux organiques. On s’intéresse en particulier au mécanochromisme, aggregation-induced emission,… (more)

Subjects/Keywords: Etat exité; Td-Dft; Materieaux; Excited state; Tddft; Materials; Mechanochromism; Aie; 540

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APA · Chicago · MLA · Vancouver · CSE | Export to Zotero / EndNote / Reference Manager

APA (6^th Edition):

Wilbraham, L. (2017). Etude théorique des processus d'état excité dans la phase condensée : Theoretical Study of Excited-state Processes in the Condensed Phase. (Doctoral Dissertation). Paris Sciences et Lettres (ComUE). Retrieved from http://www.theses.fr/2017PSLEC001

Chicago Manual of Style (16^th Edition):

Wilbraham, Liam. “Etude théorique des processus d'état excité dans la phase condensée : Theoretical Study of Excited-state Processes in the Condensed Phase.” 2017. Doctoral Dissertation, Paris Sciences et Lettres (ComUE). Accessed March 05, 2021. http://www.theses.fr/2017PSLEC001.

MLA Handbook (7^th Edition):

Wilbraham, Liam. “Etude théorique des processus d'état excité dans la phase condensée : Theoretical Study of Excited-state Processes in the Condensed Phase.” 2017. Web. 05 Mar 2021.

Vancouver:

Wilbraham L. Etude théorique des processus d'état excité dans la phase condensée : Theoretical Study of Excited-state Processes in the Condensed Phase. [Internet] [Doctoral dissertation]. Paris Sciences et Lettres (ComUE); 2017. [cited 2021 Mar 05]. Available from: http://www.theses.fr/2017PSLEC001.

Council of Science Editors:

Wilbraham L. Etude théorique des processus d'état excité dans la phase condensée : Theoretical Study of Excited-state Processes in the Condensed Phase. [Doctoral Dissertation]. Paris Sciences et Lettres (ComUE); 2017. Available from: http://www.theses.fr/2017PSLEC001

Uniwersytet im. Adama Mickiewicza w Poznaniu

22. Bruszyńska, Magdalena. Fototautomeria alloksazyn .

Degree: 2012, Uniwersytet im. Adama Mickiewicza w Poznaniu

URL: http://hdl.handle.net/10593/2252

► Alloksazyny są związkami organicznymi spokrewnionymi strukturalnie z flawinami oraz lumazyną. W porównaniu z flawinami nie zyskiwały większej uwagi badaczy aż do czasu odkrycia ich zdolności… (more)

Subjects/Keywords: fototautomeryzacja; phototautomerization; alloksazyny; alloxazines; 6-metyloalloksazyna; 6-methylalloxazine; 8,9-dimetyloalloksazyna; 8,9-dimethylalloxazine; TD-DFT

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APA · Chicago · MLA · Vancouver · CSE | Export to Zotero / EndNote / Reference Manager

APA (6^th Edition):

Bruszyńska, M. (2012). Fototautomeria alloksazyn . (Doctoral Dissertation). Uniwersytet im. Adama Mickiewicza w Poznaniu. Retrieved from http://hdl.handle.net/10593/2252

Chicago Manual of Style (16^th Edition):

Bruszyńska, Magdalena. “Fototautomeria alloksazyn .” 2012. Doctoral Dissertation, Uniwersytet im. Adama Mickiewicza w Poznaniu. Accessed March 05, 2021. http://hdl.handle.net/10593/2252.

MLA Handbook (7^th Edition):

Bruszyńska, Magdalena. “Fototautomeria alloksazyn .” 2012. Web. 05 Mar 2021.

Vancouver:

Bruszyńska M. Fototautomeria alloksazyn . [Internet] [Doctoral dissertation]. Uniwersytet im. Adama Mickiewicza w Poznaniu; 2012. [cited 2021 Mar 05]. Available from: http://hdl.handle.net/10593/2252.

Council of Science Editors:

Bruszyńska M. Fototautomeria alloksazyn . [Doctoral Dissertation]. Uniwersytet im. Adama Mickiewicza w Poznaniu; 2012. Available from: http://hdl.handle.net/10593/2252

University of Cincinnati

23. Li, Qian. Characterizing triplet azo biradical and corannulene- halogen complexes by laser flash photolysis.

Degree: PhD, Arts and Sciences: Chemistry, 2012, University of Cincinnati

URL: http://rave.ohiolink.edu/etdc/view?acc_num=ucin1352403404

► In this work the laser flash photolysis technique has been used to study two photo-reaction systems: 1) the photolysis of aryl azides in solution… (more)

Subjects/Keywords: Chemistry; laser flash photolysis; aryl azides; triplet nitrene; corannulene-halogen complex; TD-DFT calculation; Photochemistry

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APA · Chicago · MLA · Vancouver · CSE | Export to Zotero / EndNote / Reference Manager

APA (6^th Edition):

Li, Q. (2012). Characterizing triplet azo biradical and corannulene- halogen complexes by laser flash photolysis. (Doctoral Dissertation). University of Cincinnati. Retrieved from http://rave.ohiolink.edu/etdc/view?acc_num=ucin1352403404

Chicago Manual of Style (16^th Edition):

Li, Qian. “Characterizing triplet azo biradical and corannulene- halogen complexes by laser flash photolysis.” 2012. Doctoral Dissertation, University of Cincinnati. Accessed March 05, 2021. http://rave.ohiolink.edu/etdc/view?acc_num=ucin1352403404.

MLA Handbook (7^th Edition):

Li, Qian. “Characterizing triplet azo biradical and corannulene- halogen complexes by laser flash photolysis.” 2012. Web. 05 Mar 2021.

Vancouver:

Li Q. Characterizing triplet azo biradical and corannulene- halogen complexes by laser flash photolysis. [Internet] [Doctoral dissertation]. University of Cincinnati; 2012. [cited 2021 Mar 05]. Available from: http://rave.ohiolink.edu/etdc/view?acc_num=ucin1352403404.

Council of Science Editors:

Li Q. Characterizing triplet azo biradical and corannulene- halogen complexes by laser flash photolysis. [Doctoral Dissertation]. University of Cincinnati; 2012. Available from: http://rave.ohiolink.edu/etdc/view?acc_num=ucin1352403404

Oklahoma State University

24. Soufiani, Ahmad Razzaghi. Computational studies of molybdenum oxide clusters and environmental corrosion of iron and zinc.

Degree: Chemistry, 2014, Oklahoma State University

URL: http://hdl.handle.net/11244/15083

► The second effort is the experimental study of metal corrosion using a new method for corrosion evaluation based on thin wires. This effort covers two… (more)

Subjects/Keywords: corrosion; density functional theory; iron and zinc; molybdenum oxide; sensor; td-dft

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APA · Chicago · MLA · Vancouver · CSE | Export to Zotero / EndNote / Reference Manager

APA (6^th Edition):

Soufiani, A. R. (2014). Computational studies of molybdenum oxide clusters and environmental corrosion of iron and zinc. (Thesis). Oklahoma State University. Retrieved from http://hdl.handle.net/11244/15083

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Chicago Manual of Style (16^th Edition):

Soufiani, Ahmad Razzaghi. “Computational studies of molybdenum oxide clusters and environmental corrosion of iron and zinc.” 2014. Thesis, Oklahoma State University. Accessed March 05, 2021. http://hdl.handle.net/11244/15083.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

MLA Handbook (7^th Edition):

Soufiani, Ahmad Razzaghi. “Computational studies of molybdenum oxide clusters and environmental corrosion of iron and zinc.” 2014. Web. 05 Mar 2021.

Vancouver:

Soufiani AR. Computational studies of molybdenum oxide clusters and environmental corrosion of iron and zinc. [Internet] [Thesis]. Oklahoma State University; 2014. [cited 2021 Mar 05]. Available from: http://hdl.handle.net/11244/15083.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Council of Science Editors:

Soufiani AR. Computational studies of molybdenum oxide clusters and environmental corrosion of iron and zinc. [Thesis]. Oklahoma State University; 2014. Available from: http://hdl.handle.net/11244/15083

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

25. Meziane, Mehdi. Étude de la dynamique électronique ultra-rapide suivant l’ionisation de la molécule de Caféine par la méthode TD-DFTB : Study of the ultrafast electronic dynamics following ionization of Caffeine molecule with the TD-DFTB method.

Degree: Docteur es, Physique, 2019, Lyon

URL: http://www.theses.fr/2019LYSE1113

►

Depuis la fin des années 80 et l'avènement de la femto-chimie nous pouvons sonder la dynamique nucléaire à l’œuvre au cours de réactions chimiques à… (more)

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Depuis la fin des années 80 et l'avènement de la femto-chimie nous pouvons sonder la dynamique nucléaire à l’œuvre au cours de réactions chimiques à l'échelle de la femtoseconde. Plus récemment, la production d'impulsions lasers attosecondes isolées permet d'atteindre une résolution temporelle plus grande encore. Par elle, il devient possible de sonder la dynamique d'origine purement électronique induite par photo-excitation, et notamment photo-ionisation. Dans ce contexte, avec le développement des techniques de spectroscopie résolue en temps, il est important de disposer d'approches théoriques fiables aidant à l'appréhension de résultats toujours plus nombreux dans ce domaine. La tâche et néanmoins rendue difficile par le caractère profondément multi-électronique des processus en jeu. Traiter de tels effets précisément requiert une grande puissance de calcul, ce qui a limité les études disponibles aujourd'hui à de petits systèmes. Au cours de cette thèse, j'ai tenté d'expliquer les résultats d'une expérience de type "pompe-sonde" (UVX-IR) sur molécule de Caféine menée par une équipe de collaborateurs à l'Institut lumière matière. J'ai utilisé pour cela une méthode basée sur la théorie de la fonctionnelle de la densité dépendante du temps, la TD-DFTB dont le coût numérique réduit par rapport à cette dernière permet des calculs sur de gros systèmes en temps raisonnable. J'y présente une étude du paysage énergétique de la Caféine ainsi que le résultat de 2 approches distinctes pour simuler l'ionisation de ce composé. La première, l'approximation de l'ionisation soudaine cosiste à retirer "à la main" un électron à l'une des orbitales Kohn-Sham occupées du système neutre et ne tient pas compte du champ laser. La seconde à recours à un potentiel imaginaire (ou CAP - Complex Absorbing Potential) pour simuler la perte d'electrons, et tiens explicitement compte du champ laser

Since the advent of femtochemistry, at the end of 1980's, we are able to probe the nuclear dynamics underlying chemical reactions down to the scale of a femtosecond. More recently, the production of isolated attosecond pulses allows to reach an even bigger temporal resolution. It is now possible to probe the ultrafast electronic dynamics following a photo-excitation. In this context, with the developpement of time-resolved spectroscopy techniques, it is important to have reliable theorectical approaches in order to apprehend the increasing number of results in this field. This task is made difficult by the intrinsic multi-electronic nature processes at play. The precise treatment of such effects requires a considerable computing power, and have thus limited the availables studies to relatively small systems. In this thesis, I tried to explain the outcome of a "pump-probe" (XUV-IR) experiment on Caffeine molecule realized by our collaborators at the Insitut Lumière Matière. To do so, I used a method based on density functional theory, the TD-DFTB, which lower numerical cost with respect to TD-DFT allows calculation on bigger compounds. I present in…

Advisors/Committee Members: Niehaus, Thomas (thesis director).

Subjects/Keywords: DFT; Real-time TD-DFT; TD-DFTB; Migration de charge; Physique attoseconde; Photoionisation; Ionisation soudaine; Potentiels absorbants complexes; DFT; Real-time TDDFT; TD-DFTB; Charge migration; Photoionization; Attosecond Science; Sudden Ionization; Complex absorbing Potential; 530

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APA · Chicago · MLA · Vancouver · CSE | Export to Zotero / EndNote / Reference Manager

APA (6^th Edition):

Meziane, M. (2019). Étude de la dynamique électronique ultra-rapide suivant l’ionisation de la molécule de Caféine par la méthode TD-DFTB : Study of the ultrafast electronic dynamics following ionization of Caffeine molecule with the TD-DFTB method. (Doctoral Dissertation). Lyon. Retrieved from http://www.theses.fr/2019LYSE1113

Chicago Manual of Style (16^th Edition):

Meziane, Mehdi. “Étude de la dynamique électronique ultra-rapide suivant l’ionisation de la molécule de Caféine par la méthode TD-DFTB : Study of the ultrafast electronic dynamics following ionization of Caffeine molecule with the TD-DFTB method.” 2019. Doctoral Dissertation, Lyon. Accessed March 05, 2021. http://www.theses.fr/2019LYSE1113.

MLA Handbook (7^th Edition):

Meziane, Mehdi. “Étude de la dynamique électronique ultra-rapide suivant l’ionisation de la molécule de Caféine par la méthode TD-DFTB : Study of the ultrafast electronic dynamics following ionization of Caffeine molecule with the TD-DFTB method.” 2019. Web. 05 Mar 2021.

Vancouver:

Meziane M. Étude de la dynamique électronique ultra-rapide suivant l’ionisation de la molécule de Caféine par la méthode TD-DFTB : Study of the ultrafast electronic dynamics following ionization of Caffeine molecule with the TD-DFTB method. [Internet] [Doctoral dissertation]. Lyon; 2019. [cited 2021 Mar 05]. Available from: http://www.theses.fr/2019LYSE1113.

Council of Science Editors:

Meziane M. Étude de la dynamique électronique ultra-rapide suivant l’ionisation de la molécule de Caféine par la méthode TD-DFTB : Study of the ultrafast electronic dynamics following ionization of Caffeine molecule with the TD-DFTB method. [Doctoral Dissertation]. Lyon; 2019. Available from: http://www.theses.fr/2019LYSE1113

26. Novoa Serrano, Néstor-Alonso. Complexes asymétriques de NiII et CuII à ligands base de Schiff tridentates ONO, précurseurs de nouveaux adduits dipolaires push-pull : étude de leurs propriétés optiques non linéaires du second ordre (ONL-2) : Complejos Asimétricos de NiII y CuII conteniendo ligandos bases de Schiff ONO, precursores de nuevos aductos dipolares pushpull : estudio de sus respuestas directas y moduladas en óptica no-lineal de segundo orden (ONL-2).

Degree: Docteur es, Chimie, 2015, Rennes 1; Pontificia universidad católica de Valparaíso

URL: http://www.theses.fr/2015REN1S018

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Les précurseurs de ligands base de Schiff électro-donneurs et électro-accepteurs R-ONOH₂ sont préparés par réaction de monocondensation entre les β-dicétones appropriées et respectivement le 1,2-… (more)

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Les précurseurs de ligands base de Schiff électro-donneurs et électro-accepteurs R-ONOH₂ sont préparés par réaction de monocondensation entre les β-dicétones appropriées et respectivement le 1,2- et le 1,2-4-nitro-aminophénol. Ils existent exclusivement sous leurs formes tautomériques céto-énamine en solution et à l'état solide. Dans les complexes correspondants de NiII et de CuII, le métal adopte une géométrie plan carré et est coordiné par les atomes d'azote et d'oxygène du ligand dianionique tridentate et par l'azote du coligand pyridine. L'hyperpolarisabilité quadratique, déterminée par la technique DHL est très élevée. La substitution de la pyridine par la 4,4'-bipyridine conduit systématiquement aux complexes dimériques correspondants. Un composé similaire comportant l'espaceur bis(4-pyridyle)acétylène est formé après réaction de couplage croisé de Sonogashira. Cette même réaction de couplage croisé entre les blocs de construction électrodonneurs et électro-accepteur permettent de préparer le système «push-pull» D-π-A désiré. Les réponses ONL du second ordre des complexes contenant le ligand électro-actif methylène-pyrane peuvent être modulées par bi- (R = An) et tétra- (R = Fc) oxydation réversible avec formation/rupture d'une liaison C-C, constituant ainsi un nouvel exemple de commutateur ONL-2 réversible.

Electron donating and electron withdrawing ligand precursors R-ONOH₂ were prepared by monocondensation reaction of the appropriate β-diketones and 1,2- and 1,2-4-nitro-aminophenol, respectively. They do exclusively exist as their enaminone tautomeric form both in solid-state and in solution phase. In their corresponding Schiff base complexes of NiII and CuII, the central metal is tetracoordinated in a square-planar environment. The coordination sphere is formed by the nitrogen and oxygen atoms of the dianionic tridentate ligand and the fourth coordination site is occupied by the nitrogen atom of the pyridine co-ligand. The derivative exhibited a high quadratic hyperpolarizability (β1.91) determined by the HLS technique. Substitution of 4,4’-bipyridine for pyridine invariably leads to the formation of the respective dimers [(R-ONO)MII(4,4’-bipy)MII(ONO-R)]. A similar compound having the bis(4-pyridyle)acetylene as spacer was formed upon cross-coupling Sonogashira reaction with ethynylpyridine chlorhydrate. The same cross-coupling reaction carried out between the electron releasing and electron withdrawing building blocks, respectively, allowed the preparation of the expected «push-pull» D-π-A system. The second-order NLO responses of compounds bearing a redox active methylenepyran ligand can be modulated upon reversible bi- (R = An) and tetra- (R = Fc) oxydation involving C-C bond formation/breaking reactions, thus forming a new class of NLO molecular switches.

Advisors/Committee Members: Hamon, Jean-René (thesis director), Carrillo, David (thesis director).

Subjects/Keywords: Complexes de coordination; Complexes bases de Schiff; Chromophores dipolaires; Optique non linéaire; Électrochimie; Diffraction-X sur monocristal; Calculs DFT et TD-DFT; Commutateur moléculaire; Coordination complexes; Schiff base complexes; Dipolar chromophores; Nonlinear optics; Electrochemistry; X-Ray crystallography; DFT and TD-DFT calculations; Molecular switch

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APA · Chicago · MLA · Vancouver · CSE | Export to Zotero / EndNote / Reference Manager

APA (6^th Edition):

Novoa Serrano, N. (2015). Complexes asymétriques de NiII et CuII à ligands base de Schiff tridentates ONO, précurseurs de nouveaux adduits dipolaires push-pull : étude de leurs propriétés optiques non linéaires du second ordre (ONL-2) : Complejos Asimétricos de NiII y CuII conteniendo ligandos bases de Schiff ONO, precursores de nuevos aductos dipolares pushpull : estudio de sus respuestas directas y moduladas en óptica no-lineal de segundo orden (ONL-2). (Doctoral Dissertation). Rennes 1; Pontificia universidad católica de Valparaíso. Retrieved from http://www.theses.fr/2015REN1S018

Chicago Manual of Style (16^th Edition):

Novoa Serrano, Néstor-Alonso. “Complexes asymétriques de NiII et CuII à ligands base de Schiff tridentates ONO, précurseurs de nouveaux adduits dipolaires push-pull : étude de leurs propriétés optiques non linéaires du second ordre (ONL-2) : Complejos Asimétricos de NiII y CuII conteniendo ligandos bases de Schiff ONO, precursores de nuevos aductos dipolares pushpull : estudio de sus respuestas directas y moduladas en óptica no-lineal de segundo orden (ONL-2).” 2015. Doctoral Dissertation, Rennes 1; Pontificia universidad católica de Valparaíso. Accessed March 05, 2021. http://www.theses.fr/2015REN1S018.

MLA Handbook (7^th Edition):

Novoa Serrano, Néstor-Alonso. “Complexes asymétriques de NiII et CuII à ligands base de Schiff tridentates ONO, précurseurs de nouveaux adduits dipolaires push-pull : étude de leurs propriétés optiques non linéaires du second ordre (ONL-2) : Complejos Asimétricos de NiII y CuII conteniendo ligandos bases de Schiff ONO, precursores de nuevos aductos dipolares pushpull : estudio de sus respuestas directas y moduladas en óptica no-lineal de segundo orden (ONL-2).” 2015. Web. 05 Mar 2021.

Vancouver:

Novoa Serrano N. Complexes asymétriques de NiII et CuII à ligands base de Schiff tridentates ONO, précurseurs de nouveaux adduits dipolaires push-pull : étude de leurs propriétés optiques non linéaires du second ordre (ONL-2) : Complejos Asimétricos de NiII y CuII conteniendo ligandos bases de Schiff ONO, precursores de nuevos aductos dipolares pushpull : estudio de sus respuestas directas y moduladas en óptica no-lineal de segundo orden (ONL-2). [Internet] [Doctoral dissertation]. Rennes 1; Pontificia universidad católica de Valparaíso; 2015. [cited 2021 Mar 05]. Available from: http://www.theses.fr/2015REN1S018.

Council of Science Editors:

Novoa Serrano N. Complexes asymétriques de NiII et CuII à ligands base de Schiff tridentates ONO, précurseurs de nouveaux adduits dipolaires push-pull : étude de leurs propriétés optiques non linéaires du second ordre (ONL-2) : Complejos Asimétricos de NiII y CuII conteniendo ligandos bases de Schiff ONO, precursores de nuevos aductos dipolares pushpull : estudio de sus respuestas directas y moduladas en óptica no-lineal de segundo orden (ONL-2). [Doctoral Dissertation]. Rennes 1; Pontificia universidad católica de Valparaíso; 2015. Available from: http://www.theses.fr/2015REN1S018

27. Sahnoune, Hiba. Aspects structuraux et électroniques de systèmes conjugués organométalliques : Structural and electronic aspects of organometallic conjugated systems.

Degree: Docteur es, Chimie, 2013, Rennes 1

URL: http://www.theses.fr/2013REN1S075

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Une étude théorique basée sur la théorie de la fonctionnelle de la densité (DFT) a été réalisée sur un ensemble de complexes organométalliques mono, di… (more)

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Une étude théorique basée sur la théorie de la fonctionnelle de la densité (DFT) a été réalisée sur un ensemble de complexes organométalliques mono, di et trinucléaires à base de fer, de ruthénium ou de platine. Les résultats obtenus sur les complexes mononucléaires à base de fer révèlent que la longueur du chaînon π de carbone n'a qu'une influence mineure sur les propriétés électroniques mais affectent les propriétés spectroscopiques. Une étude entreprise sur des systèmes contenant un ligand aromatique polycyclique a montré que la présence de molécules de solvant coordonnant abaisse les barrières énergétiques et par conséquence, facilite le réarrangement haptotropique du greffon organoruthénium sur le ligand organique. L'étude théorique réalisée sur des nouveaux systèmes de type [2]rotaxane a révélé que la longueur du chaînon π du fil moléculaire enfilé au travers d'un macrocycle influence les énergies d'interaction non covalente dans ces systèmes. Il a été montré que ces interactions non covalentes sont principalement dues à des liaisons hydrogène formées entre le macrocycle et le fil moléculaire.

A theoretical study based on density functional theory (DFT) was performed on several series of organometallic mono, bi and trinuclear iron, ruthenium and platinum based complexes. The results on mononuclear iron based complexes indicate that the length of the π carbon bridge in these systems has only a minor influence on the electronic properties but affect somewhat the spectroscopic properties. A study was conducted on systems containing polycyclic aromatic ligand showing that the presence of a coordinating solvent molecule in the viscinity of the metal atom bound on top of the polycycle strongly lowers the energy barriers and consequently facilitates the haptotropic rearrangement of the grafted organoruthenium entity. The theoretical study of new systems of [2]rotaxane type has revealed that the length of the π bridge of the molecular wire threaded in a macrocycle influences the weak noncovalent interaction energies in these systems. It has been shown that these noncovalent interactions are mainly due to hydrogen bonds formed between the macrocycle and the threaded molecular wire.

Advisors/Committee Members: Halet, Jean-François (thesis director).

Subjects/Keywords: Dft; Td-dft; Complexes organométalliques; Homo; Lumo; Densité de spin; Haptotropie; Rotaxane; Intéraction faible; Fer; Ruthénium; Platine; Dft; Td-dft; Organometallic complexes; Homo; Lumo; Spin density; Haptotropy; Rotaxane; Weak interaction; Iron; Ruthenium; Platinum

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APA · Chicago · MLA · Vancouver · CSE | Export to Zotero / EndNote / Reference Manager

APA (6^th Edition):

Sahnoune, H. (2013). Aspects structuraux et électroniques de systèmes conjugués organométalliques : Structural and electronic aspects of organometallic conjugated systems. (Doctoral Dissertation). Rennes 1. Retrieved from http://www.theses.fr/2013REN1S075

Chicago Manual of Style (16^th Edition):

Sahnoune, Hiba. “Aspects structuraux et électroniques de systèmes conjugués organométalliques : Structural and electronic aspects of organometallic conjugated systems.” 2013. Doctoral Dissertation, Rennes 1. Accessed March 05, 2021. http://www.theses.fr/2013REN1S075.

MLA Handbook (7^th Edition):

Sahnoune, Hiba. “Aspects structuraux et électroniques de systèmes conjugués organométalliques : Structural and electronic aspects of organometallic conjugated systems.” 2013. Web. 05 Mar 2021.

Vancouver:

Sahnoune H. Aspects structuraux et électroniques de systèmes conjugués organométalliques : Structural and electronic aspects of organometallic conjugated systems. [Internet] [Doctoral dissertation]. Rennes 1; 2013. [cited 2021 Mar 05]. Available from: http://www.theses.fr/2013REN1S075.

Council of Science Editors:

Sahnoune H. Aspects structuraux et électroniques de systèmes conjugués organométalliques : Structural and electronic aspects of organometallic conjugated systems. [Doctoral Dissertation]. Rennes 1; 2013. Available from: http://www.theses.fr/2013REN1S075

28. Σταλίκας, Αλέξανδρος. Μελέτη της γεωμετρικής και ηλεκτρονιακής δομής νέων τριπυρηνικών μεταλλικών clusters και των συμπλόκων τύπου sandwich αυτών.

Degree: 2013, University of Ioannina; Πανεπιστήμιο Ιωαννίνων

URL: http://hdl.handle.net/10442/hedi/29401

► In this work, first we report quantum chemical calculations on the molecular and electronic structures, stabilities, bonding features and magnetic properties of model three-membered [c-Ln3]+/0/-… (more)

▼ In this work, first we report quantum chemical calculations on the molecular and electronic structures, stabilities, bonding features and magnetic properties of model three-membered [c-Ln3]+/0/- (Ln = La, Ce, Pr, Nd, Gd, Lu), clusters, the free-standing lanthanide nitride Ln3N clusters and the heterocyclic six-membered [c-Ln3E3]q (Ln = La, Ce, Pr, Nd, Gd, Lu; E = C, N; q = 0 or 1) rings of lanthanide elements. Particular emphasis was given on the “hermaphrodic“ magnetotropicity (diatropicity/paratropicity) of the clusters manifested by the coexistence of succesive diatropic (aromatic) and paratropic (antiaromatic) zones. In a second phase, we studied the structural, bonding, spectroscopic and magnetic response properties of the c-M3(μ2-X)3 (M = Cu, Ag; X = F-, Cl-, Br- or I-) CTCs as well as their adducts with benzene formulated as [c-M3(μ2-X)3]n(C6H6)m (n, m ≤ 2) by means of DFT electronic structure calculations. Special emphasis was given in delineating the controversial nature of the M-X and M-M bonds in the copper(I) and silver(I) halide CTCs as well as their ability to form supramolecular assemblies with benzene acting as π-Lewis acids. To fully understand the c-M3(μ2-X)3•••C6H6 interactions we applied a multitude of theoretical techniques. In order to study the possible use of c-M3(μ2-X)3 CTCs as volatile organic compounds (VOCs) sensors we have investigated how the c-M3(μ2-X)3•••C6H6 interactions could influence their absorption spectra. Finally, we set out to describe what is the effect of the c-M3(μ2-X)3•••C6H6 stacking in the magnetotropicity of both the c-M3(μ2-X)3 and benzene constituents. To the best of our knowledge this is the first study of perturbing the magnetotropicity of an organic compound upon stacking with a metallic cluster.Finally, we examined the following issues concerning the aromatic interactions between the c-Au3(μ2-X)3 CTCs and the benzene, hexafluorbenzene and borazine aromatics: (a) we computed the molecular and electronic structures, stabilities, bonding features, magnetotropicity and absorption spectra of the columnar binary stacks with the general formula [c-Au3(μ2-X)3]n(L)m (X = halide; L = C6H6, C6F6, or B3N3H6, n, m ≤ 2) employing electronic structure calculation methods and (b) we shed some light on the nature of the aromatic interactions in these binary stacks and estimate the impact of aromaticity we selected three diverse aromatics exhibiting different diatropic ring currents, electric molecular quadrupole moments and polarizabilities. Accordingly, to fully understand the nature of the aromatic interactions in the [c-Au3(μ2-X)3]•••(L) binary stacks we applied a multitude of theoretical techniques such as charge and energy decomposition analysis (CDA and EDA), NBO population analysis as well as molecular electrostatic potential (MEP) calculations. These theoretical techniques were also employed to further delineate the nature of the M-X in gold(I) halide CTCs. To understand the through space electron delocalization between the stacked molecules by exploitation of the effect…

Subjects/Keywords: Αρωματικότητα; Υπολογισμοί DFT; Τριγωνικές πλειάδες των λανθανιδίων; Νιτριδομεταλλικές πλειάδες των λανθανιδίων; Μαγνητοτροπικότητα; Βενζόλιο; Υπολογισμοί TD-DFT; Πακτώματα δυαδικών στηλών; Aromaticity; DFT calculations; Triangular lanthanide clusters; Lanthanide nitride clusters; Magnetotropicity; Benzene; TD-DFT calculations; Columnar binary stacks

Record Details Similar Records Cite « Share

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APA · Chicago · MLA · Vancouver · CSE | Export to Zotero / EndNote / Reference Manager

APA (6^th Edition):

Σταλίκας, . �. (2013). Μελέτη της γεωμετρικής και ηλεκτρονιακής δομής νέων τριπυρηνικών μεταλλικών clusters και των συμπλόκων τύπου sandwich αυτών. (Thesis). University of Ioannina; Πανεπιστήμιο Ιωαννίνων. Retrieved from http://hdl.handle.net/10442/hedi/29401

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Chicago Manual of Style (16^th Edition):

Σταλίκας, Αλέξανδρος. “Μελέτη της γεωμετρικής και ηλεκτρονιακής δομής νέων τριπυρηνικών μεταλλικών clusters και των συμπλόκων τύπου sandwich αυτών.” 2013. Thesis, University of Ioannina; Πανεπιστήμιο Ιωαννίνων. Accessed March 05, 2021. http://hdl.handle.net/10442/hedi/29401.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

MLA Handbook (7^th Edition):

Σταλίκας, Αλέξανδρος. “Μελέτη της γεωμετρικής και ηλεκτρονιακής δομής νέων τριπυρηνικών μεταλλικών clusters και των συμπλόκων τύπου sandwich αυτών.” 2013. Web. 05 Mar 2021.

Vancouver:

Σταλίκας �. Μελέτη της γεωμετρικής και ηλεκτρονιακής δομής νέων τριπυρηνικών μεταλλικών clusters και των συμπλόκων τύπου sandwich αυτών. [Internet] [Thesis]. University of Ioannina; Πανεπιστήμιο Ιωαννίνων; 2013. [cited 2021 Mar 05]. Available from: http://hdl.handle.net/10442/hedi/29401.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Council of Science Editors:

Σταλίκας �. Μελέτη της γεωμετρικής και ηλεκτρονιακής δομής νέων τριπυρηνικών μεταλλικών clusters και των συμπλόκων τύπου sandwich αυτών. [Thesis]. University of Ioannina; Πανεπιστήμιο Ιωαννίνων; 2013. Available from: http://hdl.handle.net/10442/hedi/29401

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Univerzitet u Beogradu

29. Đorđević, Ivana S., 1982-. Рачунарско моделовање октаедарских комплекса хрома(III) и кобалта(III): структурни, електронски и спектроскопски аспекти.

Degree: Hemijski fakultet, 2018, Univerzitet u Beogradu

URL: https://fedorabg.bg.ac.rs/fedora/get/o:17116/bdef:Content/get

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Хемија - Неорганска хемија / Chemistry - Inorganic chemistry

Упркос четвородеценијским студијама, биохемија хром(III) јона и даље остаје права енигма. Тек на основу недавних студија… (more)

Subjects/Keywords: Chromium (III) complexes; Cobalt (III) coplexes; force field; Molecular modeling; TD-DFT; Fukui functions; UV-Vis

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APA · Chicago · MLA · Vancouver · CSE | Export to Zotero / EndNote / Reference Manager

APA (6^th Edition):

Đorđević, Ivana S., 1. (2018). Рачунарско моделовање октаедарских комплекса хрома(III) и кобалта(III): структурни, електронски и спектроскопски аспекти. (Thesis). Univerzitet u Beogradu. Retrieved from https://fedorabg.bg.ac.rs/fedora/get/o:17116/bdef:Content/get

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Chicago Manual of Style (16^th Edition):

Đorđević, Ivana S., 1982-. “Рачунарско моделовање октаедарских комплекса хрома(III) и кобалта(III): структурни, електронски и спектроскопски аспекти.” 2018. Thesis, Univerzitet u Beogradu. Accessed March 05, 2021. https://fedorabg.bg.ac.rs/fedora/get/o:17116/bdef:Content/get.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

MLA Handbook (7^th Edition):

Đorđević, Ivana S., 1982-. “Рачунарско моделовање октаедарских комплекса хрома(III) и кобалта(III): структурни, електронски и спектроскопски аспекти.” 2018. Web. 05 Mar 2021.

Vancouver:

Đorđević, Ivana S. 1. Рачунарско моделовање октаедарских комплекса хрома(III) и кобалта(III): структурни, електронски и спектроскопски аспекти. [Internet] [Thesis]. Univerzitet u Beogradu; 2018. [cited 2021 Mar 05]. Available from: https://fedorabg.bg.ac.rs/fedora/get/o:17116/bdef:Content/get.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Council of Science Editors:

Đorđević, Ivana S. 1. Рачунарско моделовање октаедарских комплекса хрома(III) и кобалта(III): структурни, електронски и спектроскопски аспекти. [Thesis]. Univerzitet u Beogradu; 2018. Available from: https://fedorabg.bg.ac.rs/fedora/get/o:17116/bdef:Content/get

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Georgia State University

30. Su, Dan. Spectroscopic and mechanistic investigation of two flavin-dependent enzymes: nitronate monooxygenase and choline oxidase.

Degree: PhD, Chemistry, 2019, Georgia State University

URL: https://scholarworks.gsu.edu/chemistry_diss/169

► Propionate 3-nitronate (P3N) is a natural toxin that irreversibly inhibits mitochondrial succinate dehydrogenase. P3N poisoning leads to a variety of neurological disorders and even… (more)

▼ Propionate 3-nitronate (P3N) is a natural toxin that irreversibly inhibits mitochondrial succinate dehydrogenase. P3N poisoning leads to a variety of neurological disorders and even death. Nitronate monooxygenase (NMO) from Cyberlindnera saturnus (CsNMO) and Pseudomonas aeruginosa PAO1 (PaNMO) serve as paradigms for Class I NMO, which catalyze the oxidation of P3N involving single electron transfer. In this dissertation, the crystallographic structure of CsNMO was solved and demonstrated a highly conserved three-dimensional structure and active site with respect to NMO from PaNMO. The role of conserved residues in the active site of Class I NMO, e.g. Y109, Y254, Y299, Y303, and K307 in PaNMO in substrate binding and catalysis were investigated using site-directed mutagenesis, steady-state kinetics and pH effects on the UV-visible absorption spectrum. The study revealed that a protonated tyrosine is required for binding of the negatively charged P3N substrate. We also report that PaNMO can stabilize both the neutral and anionic semiquinones anaerobically for hours, providing a constant protein environment to study their photochemical and photophysical properties. Choline oxidase catalyzes two-step oxidation of choline to glycine betaine with betaine aldehyde as an intermediate. The FAD cofactor is covalently attached to the choline oxidase via H99 through an 8α-N³-histidyl linkage. In the active site of choline oxidase, S101 and H466 are located on two extent loops, ~ 4 Å from the flavin C4a atom. In this dissertation, a charge-induced, reversible C4a-S-cysteinyl-8α-N³-histidyl FAD was engineered by replacing S101 with a cysteine. The mechanistic rationale for the stabilization of de novo C4a-S-cysteinyl-flavins was illustrated with rapid kinetics, pH, kinetic isotope effects and proton inventory. A photoinduced transient C4a-N-histidyl-8α-N³-histidyl FAD in choline oxidase wild-type was also observed with the aid of fluorescence excitation spectroscopy. Site-directed mutagenesis, solvent equilibrium isotope effects and pH effects on the stoke shifts of flavin in choline oxidase wild-type demonstrated H466 as the adduct on the C4a atom of flavin upon excitation, and provided a mechanistic rationale involving photoinduced electron transfer (PET) for the formation of the novel photoinduced transient flavin C4a adduct. Advisors/Committee Members: Giovanni Gadda, Markus W. Germann, Jun Yin, Samer Gozem.

Subjects/Keywords: Nitronate monooxygenase; Flavin semiquinones; Tyrosine ionization; TD-DFT; Choline oxidase; Flavin C4a adduct; Photoinduced electron transfer; Fluorescence

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APA · Chicago · MLA · Vancouver · CSE | Export to Zotero / EndNote / Reference Manager

APA (6^th Edition):

Su, D. (2019). Spectroscopic and mechanistic investigation of two flavin-dependent enzymes: nitronate monooxygenase and choline oxidase. (Doctoral Dissertation). Georgia State University. Retrieved from https://scholarworks.gsu.edu/chemistry_diss/169

Chicago Manual of Style (16^th Edition):

Su, Dan. “Spectroscopic and mechanistic investigation of two flavin-dependent enzymes: nitronate monooxygenase and choline oxidase.” 2019. Doctoral Dissertation, Georgia State University. Accessed March 05, 2021. https://scholarworks.gsu.edu/chemistry_diss/169.

MLA Handbook (7^th Edition):

Su, Dan. “Spectroscopic and mechanistic investigation of two flavin-dependent enzymes: nitronate monooxygenase and choline oxidase.” 2019. Web. 05 Mar 2021.

Vancouver:

Su D. Spectroscopic and mechanistic investigation of two flavin-dependent enzymes: nitronate monooxygenase and choline oxidase. [Internet] [Doctoral dissertation]. Georgia State University; 2019. [cited 2021 Mar 05]. Available from: https://scholarworks.gsu.edu/chemistry_diss/169.

Council of Science Editors:

Su D. Spectroscopic and mechanistic investigation of two flavin-dependent enzymes: nitronate monooxygenase and choline oxidase. [Doctoral Dissertation]. Georgia State University; 2019. Available from: https://scholarworks.gsu.edu/chemistry_diss/169

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Open Access Theses and Dissertations