+publisher:"Università degli Studi di Milano" +contributor:("coordinatore: E. Licandro")

1. G. Fumagalli. DRUG-CONJUGATES FOR SELF-ASSEMBLED NANOPARTICLES IN ANTICANCER TREATMENT.

Degree: 2018, Università degli Studi di Milano

► This dissertation is an overview on the functionalization of known anticancer compounds in order to form different drug-conjugates able to self-assemble in water to form… (more)

▼ This dissertation is an overview on the functionalization of known anticancer compounds in order to form different drug-conjugates able to self-assemble in water to form nanoparticles. This approach is useful to improve the drug delivery properties and pharmacokinetic profile of anticancer drugs. All the described conjugates, except for the ones illustrated in chapter 5, have the same general structure: the anticancer drug is connected to the self-assembly inducer trough a linker. Chapter 1 regards a general introduction about nanomedicine, the advantages of the use of nanotechnology-based systems in cancer treatment and the benefits of nano- formulated drugs in the improvement of drug-delivery. Furthermore, nanoparticles are presented with a focus on their classification, characterization and preparation techniques. Chapter 2 regards the preparation of different types of self-assembled nanoparticles using various anticancer compounds and dyes but with the same lipophilic tail as self- assembling inducer: squalene. Different natural anticancer compounds such as paclitaxel, cyclopamine and doxorubicin and dyes, as fluorescein and tetramethylrhodamine, were functionalized to obtain squalene-based conjugates. Both hetero-nanoparticles composed by two drug-conjugates and drug- and dye-conjugates were prepared and tested. Chapter 3 is focused on the importance of the self-assembly inducer and describes the preparation of new conjugates containing an active moiety as self-assembly inducer. In particular, in this section, is described the preparation of conjugates composed by aloin or podophyllotoxin as active compounds and 4-(1,2-diphenylbut-1-en-1-yl) aniline, an analog of the know anticancer compound tamoxifen, as self-assembly inducer. Chapter 4 highlights the influence of the linker between the active compound and the self-assembly inducer to obtain an effective release of the free drug. In particular, it is described the synthesis of a new self-immolative linker able to trigger the drug release in particular conditions, specifically in the presence of a lipase. This linker was used for the preparation of two conjugates containing the known anticancer compound N- desacetylthiocolchicine. Chapter 5 concerns the preparation of dual drug-conjugates able to form nanoparticles without the presence of a self-assembly inducer. These conjugates have a symmetrical structure: two molecules of the same drug are linked by a chain able to guarantee the drug release in particular conditions. The natural anticancer compounds involved in the preparation of this type of conjugates are paclitaxel, epothilone A, podophyllotoxin and camptothecin and the linker used contain a disulfide moiety able to be cleaved in cellular environment. Advisors/Committee Members: tutor: D. Passarella, coordinatore: E. Licandro, PASSARELLA, DANIELE.

Subjects/Keywords: Settore CHIM/06 - Chimica Organica

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

APA (6^th Edition):

Fumagalli, G. (2018). DRUG-CONJUGATES FOR SELF-ASSEMBLED NANOPARTICLES IN ANTICANCER TREATMENT. (Thesis). Università degli Studi di Milano. Retrieved from http://hdl.handle.net/2434/542496

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):

Fumagalli, G.. “DRUG-CONJUGATES FOR SELF-ASSEMBLED NANOPARTICLES IN ANTICANCER TREATMENT.” 2018. Thesis, Università degli Studi di Milano. Accessed January 15, 2021. http://hdl.handle.net/2434/542496.

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

MLA Handbook (7^th Edition):

Fumagalli, G.. “DRUG-CONJUGATES FOR SELF-ASSEMBLED NANOPARTICLES IN ANTICANCER TREATMENT.” 2018. Web. 15 Jan 2021.

Vancouver:

Fumagalli G. DRUG-CONJUGATES FOR SELF-ASSEMBLED NANOPARTICLES IN ANTICANCER TREATMENT. [Internet] [Thesis]. Università degli Studi di Milano; 2018. [cited 2021 Jan 15]. Available from: http://hdl.handle.net/2434/542496.

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

Council of Science Editors:

Fumagalli G. DRUG-CONJUGATES FOR SELF-ASSEMBLED NANOPARTICLES IN ANTICANCER TREATMENT. [Thesis]. Università degli Studi di Milano; 2018. Available from: http://hdl.handle.net/2434/542496

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

2. A. Tamburrini. ONE-POT SYNTHESIS OF THIO-GLYCOMIMETICS THROUGH RING OPENING REACTIONS.

Degree: 2019, Università degli Studi di Milano

URL: http://hdl.handle.net/2434/607912

► Glycomimetics are compounds able to mimic structural and functional aspects of the corresponding natural carbohydrates. The main goal of using these mimetics, e.g. as therapeutic… (more)

▼ Glycomimetics are compounds able to mimic structural and functional aspects of the corresponding natural carbohydrates. The main goal of using these mimetics, e.g. as therapeutic agents, is the manipulation of the chemical information encoded by sugars, controlling and altering the flow of these information. Sugars, and their mimetics, are selectively recognised by certain proteins, called lectins. An example of these lectins is DC-SIGN. DC-SIGN (Dendritic Cell-Specific ICAM-3 Grabbing Non-integrin) is a tetrameric calcium dependent (C-type) lectin expressed by dermal dendritic cells (DCs) and it is known to play a crucial role in the immunological system. In particular, DC-SIGN is the primary target of Human Immunodeficiency Virus type I (HIV-1) that hijacks DCs to disseminate the infection in the human body. With the aim to develop DC-SIGN antagonists able to mimic the main natural ligand, the Bernardi’s group has developed a series of mono- and multivalent ligands that all contain a mannose unit (whose hydroxyl groups in position 3 and 4 are involved in the interaction with the calcium ion of the Carbohydrate Recognition Domain (CRD) of DC-SIGN) connected with a conformationally locked cyclohexandiol moiety (the aglycon part, that is known to exploit additional interaction with residues present in the binding site). In the course of my PhD, I have developed a straightforward synthesis for a new class of glycomimetic DC-SIGN ligands more metabolically stable, thanks to the presence of a sulfur atom in the interglycosidic position rather than the oxygen atom of the previous library of compounds. The key step of the preparation of these thio-glycomimetics is a one-pot ring opening reaction of an enantiomerically pure epoxide by an S-acetyl-α-mannose that affords the desired pseudo-thiodisaccharide as a single isomer in 77% yield after 1 hour at 60°C under micro-wave irradiation. To further improve the process, the same reaction was also performed into a flow micro-reactor at different flow rates, temperatures and residence times. Although at certain conditions a promising conversion of 69% was observed, the results were not competitive with the ones already achieved by using a MW system, which allowed also the scale up of the process. Computational studies supported by NMR analysis showed that the new thio-glycomimetic shares a very similar conformational behaviour as the corresponding O-linked pseudo-disaccharide. Furthermore, SPR inhibition assay revealed that they share also the same affinity towards DC-SIGN (IC50 value of 0.8 mM). However, a stability test, performed against an α-mannosidase enzyme, proved that the presence of the sulfur in the interglycosidic position makes the structure significantly more stable than that of the same molecule bearing instead an oxygen in that position. The low sub-millimolar activity of monovalent ligands is characteristic of oligosaccharide-protein interactions and is overcome both in Nature and in the development of biological active glycomimetics by exploiting… Advisors/Committee Members: tutor: A. Bernardi, coordinatore: E. Licandro, BERNARDI, ANNA, LICANDRO, EMANUELA.

Subjects/Keywords: Glycomimetics; DC-SIGN; one-pot reaction; carbohydrates; aziridines; Settore CHIM/06 - Chimica Organica

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

APA (6^th Edition):

Tamburrini, A. (2019). ONE-POT SYNTHESIS OF THIO-GLYCOMIMETICS THROUGH RING OPENING REACTIONS. (Thesis). Università degli Studi di Milano. Retrieved from http://hdl.handle.net/2434/607912

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):

Tamburrini, A.. “ONE-POT SYNTHESIS OF THIO-GLYCOMIMETICS THROUGH RING OPENING REACTIONS.” 2019. Thesis, Università degli Studi di Milano. Accessed January 15, 2021. http://hdl.handle.net/2434/607912.

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

MLA Handbook (7^th Edition):

Tamburrini, A.. “ONE-POT SYNTHESIS OF THIO-GLYCOMIMETICS THROUGH RING OPENING REACTIONS.” 2019. Web. 15 Jan 2021.

Vancouver:

Tamburrini A. ONE-POT SYNTHESIS OF THIO-GLYCOMIMETICS THROUGH RING OPENING REACTIONS. [Internet] [Thesis]. Università degli Studi di Milano; 2019. [cited 2021 Jan 15]. Available from: http://hdl.handle.net/2434/607912.

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

Council of Science Editors:

Tamburrini A. ONE-POT SYNTHESIS OF THIO-GLYCOMIMETICS THROUGH RING OPENING REACTIONS. [Thesis]. Università degli Studi di Milano; 2019. Available from: http://hdl.handle.net/2434/607912

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

3. G. Borghese. STUDIES ON NATURAL AND EDIBLE BIOPOLYMERS. ISOLATION, CHARACTERIZATION AND CHEMICAL MODIFICATIONS OF POLY(Γ-GLUTAMIC ACID) (Γ-PGA) FROM BACILLUS SUBTILIS.

Degree: 2013, Università degli Studi di Milano

URL: http://hdl.handle.net/2434/219916

► Poly(γ-glutamic acid) (γ-PGA) is a unusual anionic, water-soluble homopolyamide composed of D- and/or L-glutamic acid monomers, connected by amide bonds between α-amino and γ-carboxyl groups,… (more)

▼ Poly(γ-glutamic acid) (γ-PGA) is a unusual anionic, water-soluble homopolyamide composed of D- and/or L-glutamic acid monomers, connected by amide bonds between α-amino and γ-carboxyl groups, mainly produced by Gram-positive bacteria of the genus Bacillus. γ-PGA is hygroscopic and water-soluble; in the salt form is able to form gels containing water in more than 3,000 times its weight. It is fairly resistant to hydrolysis, although it is degraded in basic medium at high temperature; it appears to be insensitive to common proteases such as pepsin or tripsin. γ-PGA is completely innocuous and edible. The popular food known as natto in Japan or dan-douchi in China, a soybean fermented compound that contains about 1% of γ-PGA, has formed part of the diet of Asian people for hundreds of years. Due to its biodegradability and to the intrinsic absence of toxicity as well as to the classification as GRAS (Generally Regarded As Safe) of the main producers, i.e. Bacilli, γ-PGA represents one of the naturally occurring polymers of interest for the production of environmentally friendly derivatives. Although having been known and even used for industrial applications for a long time, and considerable efforts having been spent in investigating its chemical and biological properties, much lies ahead to be elucidated about this polymer biosynthesis and conformational aspects. In addition, its potential applications appear to be still almost unexploited in the Western world. This Ph.D. thesis deals with the bioproduction, characterization and derivatization of γ-PGA from Bacillus subtilis in order to obtain novel biomaterials useful for biopackaging, biomolecule immobilization, and as drug carriers. In particular, the problems we have addressed were: the optimization of productivity, by means of genetic engineering technologies; the characterization of the polymer, with regard to its stereochemical composition and molecular weight, which deeply affect its chemical-physical properties and reactivity; the development of effective methodologies for chemical modification of the polymer, in view of preparing derivatives of pharmaceutical and technological interest. Finally, we also established a synthetic approach for the preparation of standard samples with controlled stereochemistry necessary for conformational studies. Advisors/Committee Members: tutor: G. Speranza, coordinatore: E. Licandro, SPERANZA, GIOVANNA, LICANDRO, EMANUELA.

Subjects/Keywords: Settore CHIM/06 - Chimica Organica

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

APA (6^th Edition):

Borghese, G. (2013). STUDIES ON NATURAL AND EDIBLE BIOPOLYMERS. ISOLATION, CHARACTERIZATION AND CHEMICAL MODIFICATIONS OF POLY(Γ-GLUTAMIC ACID) (Γ-PGA) FROM BACILLUS SUBTILIS. (Thesis). Università degli Studi di Milano. Retrieved from http://hdl.handle.net/2434/219916

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):

Borghese, G.. “STUDIES ON NATURAL AND EDIBLE BIOPOLYMERS. ISOLATION, CHARACTERIZATION AND CHEMICAL MODIFICATIONS OF POLY(Γ-GLUTAMIC ACID) (Γ-PGA) FROM BACILLUS SUBTILIS.” 2013. Thesis, Università degli Studi di Milano. Accessed January 15, 2021. http://hdl.handle.net/2434/219916.

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

MLA Handbook (7^th Edition):

Borghese, G.. “STUDIES ON NATURAL AND EDIBLE BIOPOLYMERS. ISOLATION, CHARACTERIZATION AND CHEMICAL MODIFICATIONS OF POLY(Γ-GLUTAMIC ACID) (Γ-PGA) FROM BACILLUS SUBTILIS.” 2013. Web. 15 Jan 2021.

Vancouver:

Borghese G. STUDIES ON NATURAL AND EDIBLE BIOPOLYMERS. ISOLATION, CHARACTERIZATION AND CHEMICAL MODIFICATIONS OF POLY(Γ-GLUTAMIC ACID) (Γ-PGA) FROM BACILLUS SUBTILIS. [Internet] [Thesis]. Università degli Studi di Milano; 2013. [cited 2021 Jan 15]. Available from: http://hdl.handle.net/2434/219916.

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

Council of Science Editors:

Borghese G. STUDIES ON NATURAL AND EDIBLE BIOPOLYMERS. ISOLATION, CHARACTERIZATION AND CHEMICAL MODIFICATIONS OF POLY(Γ-GLUTAMIC ACID) (Γ-PGA) FROM BACILLUS SUBTILIS. [Thesis]. Università degli Studi di Milano; 2013. Available from: http://hdl.handle.net/2434/219916

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

4. I. Guzzetti. INTEGRIN AND CADHERIN LIGANDS: INTERACTION STUDIES BY COMPUTATIONAL METHODS AND BIOAFFINITY NMR ON INTACT CELLS.

Degree: 2014, Università degli Studi di Milano

URL: http://hdl.handle.net/2434/243616

► On a molecular level protein – ligand interactions are central to a number of biological processes, but their investigation is inherently difficult due to several… (more)

▼ On a molecular level protein – ligand interactions are central to a number of biological processes, but their investigation is inherently difficult due to several problems, especially for membrane proteins. The study of this type of interactions poses a whole set of challenges, including the characterization of the dynamic behaviour and of the conformational properties of the ligands in complex with the target macromolecules. A variety of biophysical methods have been developed to study protein – ligand interactions and several NMR spectroscopic techniques have emerged as powerful methods to identify and characterize the binding of ligands with receptor proteins. Ligand-based methods do not require labeled protein, since only the ligand NMR signals are detected and only a small amount of protein is required. These techniques are particularly useful in the medium–low affinity range and, therefore they have been adopted to detect ligand interactions in various systems. Among the ligand-based NMR techniques, Saturation Transfer Difference (STD) and transferred-NOE focus on the NMR signals of the ligand and utilize NOE effects between protein and ligand. They are used for: i) the definition of the bioactive conformation of the ligand in the bound state (tr-NOESY), ii) the identification and characterization of the binding mode of the ligand to the receptor with epitope mapping of the ligand itself (STD). The use of the technique is limited to molecules that exhibit a dissociation constant Kd between 10-3 M and 10-7 M. During my PhD, I had the highly qualifying opportunity to grasp these new potent NMR methods, and to apply them for assessing the interactions of cell surface proteins with peptidomimetics. Since membrane proteins, such as integrins, change their conformation if extracted from their environment, it is clear the importance of working in the biophysical neighbourhood of the membrane itself and not in an isotropic extracellular medium. For this reason, when appropriate to the project, I have carried out NMR experiments using intact cells overexpressing the proteins of interest. Specifically, two main topics have been addressed: 1. The first and second year of my PhD have been mainly focused on the conformational study of peptidomimetic integrin ligands and on the investigation of their interaction with platelets and cancer cell overexpressing integrins on their membrane. This study has been developed within the framework of a PRIN project (MIUR-PRIN project 2010NRREPL “Synthesis and Biomedical Applications of Tumor-Targeting Peptidomimetics”) in collaboration with the research groups of Proff. Gennari and Piarulli (University of Insubria) as regards the synthetic activities and with the group of Dr. Belvisi as regards the computational and design studies. 2. The second part of my PhD was mainly focused on cadherins, a class of cell adhesion proteins that promote homophilic interactions. This work is at an early stage and has been developed within the framework of a FIRB project coordinated by Dr. Civera… Advisors/Committee Members: tutor: D. Potenza, coordinatore: E. Licandro, POTENZA, DONATELLA, LICANDRO, EMANUELA.

Subjects/Keywords: STD-NMR; ligand - protein interactions; tr-NOESY; integrins; cadherins; peptidomimetic ligands; RGD ligands; Settore CHIM/06 - Chimica Organica

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

APA (6^th Edition):

Guzzetti, I. (2014). INTEGRIN AND CADHERIN LIGANDS: INTERACTION STUDIES BY COMPUTATIONAL METHODS AND BIOAFFINITY NMR ON INTACT CELLS. (Thesis). Università degli Studi di Milano. Retrieved from http://hdl.handle.net/2434/243616

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):

Guzzetti, I.. “INTEGRIN AND CADHERIN LIGANDS: INTERACTION STUDIES BY COMPUTATIONAL METHODS AND BIOAFFINITY NMR ON INTACT CELLS.” 2014. Thesis, Università degli Studi di Milano. Accessed January 15, 2021. http://hdl.handle.net/2434/243616.

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

MLA Handbook (7^th Edition):

Guzzetti, I.. “INTEGRIN AND CADHERIN LIGANDS: INTERACTION STUDIES BY COMPUTATIONAL METHODS AND BIOAFFINITY NMR ON INTACT CELLS.” 2014. Web. 15 Jan 2021.

Vancouver:

Guzzetti I. INTEGRIN AND CADHERIN LIGANDS: INTERACTION STUDIES BY COMPUTATIONAL METHODS AND BIOAFFINITY NMR ON INTACT CELLS. [Internet] [Thesis]. Università degli Studi di Milano; 2014. [cited 2021 Jan 15]. Available from: http://hdl.handle.net/2434/243616.

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

Council of Science Editors:

Guzzetti I. INTEGRIN AND CADHERIN LIGANDS: INTERACTION STUDIES BY COMPUTATIONAL METHODS AND BIOAFFINITY NMR ON INTACT CELLS. [Thesis]. Università degli Studi di Milano; 2014. Available from: http://hdl.handle.net/2434/243616

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

5. M. Pasquini. FULLY QUANTUM DYNAMICAL STUDIES OF ELEY-RIDEAL H2 RECOMBINATION ON GRAPHITE.

Degree: 2018, Università degli Studi di Milano

URL: http://hdl.handle.net/2434/545870

► The formation of molecular hydrogen in the InterStellar Medium (ISM) is an important topic for astrochemistry and astrophysics: H2 is the most abundant molecular species… (more)

▼ The formation of molecular hydrogen in the InterStellar Medium (ISM) is an important topic for astrochemistry and astrophysics: H2 is the most abundant molecular species in the entire universe, but the mechanism leading to its formation is not completely understood yet. The scientific community now agrees that the reaction occurs on the graphitic surface of the interstellar dust grains, which act as catalysts facilitating the collision between the reactants and dissipating the excess of energy. Moreover, the substrate is crucial in determining the ro-vibrational excitation of the newly formed molecule, whose energy can be exploited in subsequent reactive processes involving H2. In this PhD project, the H2 formation on graphite through the Eley-Rideal mechanism has been investigated with quantum dynamical methods, using specific implementations and models, that overcome the limitations imposed by traditional approaches. In the first part of the project, we addressed the problem of the isotope effect in the Eley-Rideal H2 formation on graphite; in particular, we focused on hydrogen-deuterium substitutions and on the collision energy regime relevant for the chemistry of the ISM. We employed a reduced dimensionality dynamical model, where the surface is considered as rigid and flat, and the calculations were performed using a Time-Dependent WavePacket (TDWP) method. We employed a specific implementation of the TDWP approach, developed within our research group, that allows us to obtain reliable results at collision energies down to 10-4 eV, which would be very challenging with standard methodologies. Our results show a strong isotope effect in the reaction probabilities obtained from simulations of collinear collisions and almost no isotope effect when the full dimensionality of the problem is considered. This suggests that the process is not as direct as previously believed and that the mechanism proceeds through glancing collisions. On the other side, the trapping process is strongly influenced by the involved masses and, in particular, by the mass of the projectile atom. Indeed, when the reactant coming from the gas phase is heavier, more physisorption bound states are available, so that the trapping is favored. We also investigated the ro-vibrational populations of the products, which are found to be vibrationally "hot" and rotationally "cold". In the second part of the project, we investigated the role of the graphitic surface in both reaction dynamics and energy partitioning of the Eley-Rideal H2 formation on graphite within a fully quantum approach. In order to include the coupling to phonons in our quantum dynamical simulations, we resorted to a system-bath model, in which the two hydrogen atoms and the binding carbon are the main reactive system, while the rest of the graphitic lattice is represented as a ensemble of independent harmonic oscillators (HOs), the so-called "bath". Each HO is bilinearly coupled to the main system through the C atom and the bath is characterized so that it reproduces the… Advisors/Committee Members: tutor: R. Martinazzo, M. Bonfanti, coordinatore: E. Licandro, LICANDRO, EMANUELA.

Subjects/Keywords: quantum dynamics; graphite; molecular hydrogen; eley-rideal; Settore CHIM/02 - Chimica Fisica

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

APA (6^th Edition):

Pasquini, M. (2018). FULLY QUANTUM DYNAMICAL STUDIES OF ELEY-RIDEAL H2 RECOMBINATION ON GRAPHITE. (Thesis). Università degli Studi di Milano. Retrieved from http://hdl.handle.net/2434/545870

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):

Pasquini, M.. “FULLY QUANTUM DYNAMICAL STUDIES OF ELEY-RIDEAL H2 RECOMBINATION ON GRAPHITE.” 2018. Thesis, Università degli Studi di Milano. Accessed January 15, 2021. http://hdl.handle.net/2434/545870.

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

MLA Handbook (7^th Edition):

Pasquini, M.. “FULLY QUANTUM DYNAMICAL STUDIES OF ELEY-RIDEAL H2 RECOMBINATION ON GRAPHITE.” 2018. Web. 15 Jan 2021.

Vancouver:

Pasquini M. FULLY QUANTUM DYNAMICAL STUDIES OF ELEY-RIDEAL H2 RECOMBINATION ON GRAPHITE. [Internet] [Thesis]. Università degli Studi di Milano; 2018. [cited 2021 Jan 15]. Available from: http://hdl.handle.net/2434/545870.

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

Council of Science Editors:

Pasquini M. FULLY QUANTUM DYNAMICAL STUDIES OF ELEY-RIDEAL H2 RECOMBINATION ON GRAPHITE. [Thesis]. Università degli Studi di Milano; 2018. Available from: http://hdl.handle.net/2434/545870

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

6. G. Goti. GLYCOMIMETIC ANTAGONISTS OF C-TYPE LECTINS: IMPROVING LIGAND POTENCY AND MULTIVALENT PRESENTATION.

Degree: 2017, Università degli Studi di Milano

URL: http://hdl.handle.net/2434/483585

► Le lectine di tipo C sono recettori calcio dipendenti in grado di riconoscere in modo selettivo e di legarsi a carboidrati esposti da patogeni e… (more)

Subjects/Keywords: C-type lectins; glycomimetics; multivalency; glycoconjugates; glycan microarrays; Settore CHIM/06 - Chimica Organica

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

APA (6^th Edition):

Goti, G. (2017). GLYCOMIMETIC ANTAGONISTS OF C-TYPE LECTINS: IMPROVING LIGAND POTENCY AND MULTIVALENT PRESENTATION. (Thesis). Università degli Studi di Milano. Retrieved from http://hdl.handle.net/2434/483585

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):

Goti, G.. “GLYCOMIMETIC ANTAGONISTS OF C-TYPE LECTINS: IMPROVING LIGAND POTENCY AND MULTIVALENT PRESENTATION.” 2017. Thesis, Università degli Studi di Milano. Accessed January 15, 2021. http://hdl.handle.net/2434/483585.

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

MLA Handbook (7^th Edition):

Goti, G.. “GLYCOMIMETIC ANTAGONISTS OF C-TYPE LECTINS: IMPROVING LIGAND POTENCY AND MULTIVALENT PRESENTATION.” 2017. Web. 15 Jan 2021.

Vancouver:

Goti G. GLYCOMIMETIC ANTAGONISTS OF C-TYPE LECTINS: IMPROVING LIGAND POTENCY AND MULTIVALENT PRESENTATION. [Internet] [Thesis]. Università degli Studi di Milano; 2017. [cited 2021 Jan 15]. Available from: http://hdl.handle.net/2434/483585.

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

Council of Science Editors:

Goti G. GLYCOMIMETIC ANTAGONISTS OF C-TYPE LECTINS: IMPROVING LIGAND POTENCY AND MULTIVALENT PRESENTATION. [Thesis]. Università degli Studi di Milano; 2017. Available from: http://hdl.handle.net/2434/483585

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

7. L. Veronese. OPTOELECTRONICALLY ACTIVE DINUCLEAR RHENIUM(I) AND MANGANESE(I) COMPLEXES: FROM DESIGN TO APPLICATIONS.

Degree: 2017, Università degli Studi di Milano

URL: http://hdl.handle.net/2434/481733

► Energy is definitely the most important resource for mankind, and sunlight is without any doubt the ultimate energy source.[1] Unfortunately, solar energy is not useful… (more)

▼ Energy is definitely the most important resource for mankind, and sunlight is without any doubt the ultimate energy source.[1] Unfortunately, solar energy is not useful for mankind unless converted into the final usable forms: heat, electricity, and fuels. Conversion of solar energy into heat is straightforward, but conversion of solar energy into electricity or fuel poses several problems, strongly limiting the conversion efficiency.[2] Since we cannot modify the solar spectrum, we need to find materials capable of exploiting sunlight through the threshold mechanism with the highest possible efficiency. Taking into account the average spectral distribution of solar energy, the most favorable threshold is about 885 nm (1.4 eV), which, in principle, allows 33% of energy conversion efficiency.[3] Summing up, the amount of energy we can actually get from the average solar power striking the surface of the earth depends on our capacity of developing the conversion and storage devices we need with the materials we have on our planet. In the last five years, the photovoltaic systems worldwide have undergone substantial development in terms of manufacturing distribution (largely shifted from Europe to Asia), global deployment, and even new photoactive materials.[4] Over 90% of today commercial solar cells are still based on the very same material and basic concepts developed in the 50’s at the Bell Laboratories: light-induced charge separation at a p–n junction between two wafers of p- and n-doped silicon in either single-crystal or polycrystalline form (sc-Si and poly-Si, respectively). The global share of Si PV has increased from 80% in 2009 to over 90% in 2014, because the main competitors, the so called “2nd generation solar cells”, thin film technologies like cadmium telluride (CdTe), copper-gallium-indium selenide (CIGS), and amorphous silicon (a-Si) have grown at a much lower rate.[4] Indeed, Silicon is the second most abundant and uniformly distributed element on the earth’s crust and there is no risk of shortage in any foreseeable future. By contrast, In, Ga, Se, Te, and Cd exhibit a way smaller crustal abundance and, accordingly, they are collected only as byproducts of minerals containing mostly other elements (Cu, Zn, and Al).[5] The third wave of PV technologies entering the market should be based on DSSC and OPV. Expectations for their market debut have been high for years,[6-8] but so far they have materialized only to a very small extent. At present, the market share of these two technologies is still virtually zero, despite a few flagship demonstration projects, which support technical feasibility.[9-10] Compared to the already established technologies, DSSC and OPV can offer easier building integration, in windows and facades, good performances also in non-standard illumination and temperature conditions, and lower requirements in terms of quantity and quality of raw materials. They can be manufactured at smaller economic and energetic cost and their energy payback times are estimated to be shorter than… Advisors/Committee Members: tutor: M. Panigati,

Subjects/Keywords: Settore CHIM/03 - Chimica Generale e Inorganica; Settore CHIM/02 - Chimica Fisica

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

APA (6^th Edition):

Veronese, L. (2017). OPTOELECTRONICALLY ACTIVE DINUCLEAR RHENIUM(I) AND MANGANESE(I) COMPLEXES: FROM DESIGN TO APPLICATIONS. (Thesis). Università degli Studi di Milano. Retrieved from http://hdl.handle.net/2434/481733

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):

Veronese, L.. “OPTOELECTRONICALLY ACTIVE DINUCLEAR RHENIUM(I) AND MANGANESE(I) COMPLEXES: FROM DESIGN TO APPLICATIONS.” 2017. Thesis, Università degli Studi di Milano. Accessed January 15, 2021. http://hdl.handle.net/2434/481733.

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

MLA Handbook (7^th Edition):

Veronese, L.. “OPTOELECTRONICALLY ACTIVE DINUCLEAR RHENIUM(I) AND MANGANESE(I) COMPLEXES: FROM DESIGN TO APPLICATIONS.” 2017. Web. 15 Jan 2021.

Vancouver:

Veronese L. OPTOELECTRONICALLY ACTIVE DINUCLEAR RHENIUM(I) AND MANGANESE(I) COMPLEXES: FROM DESIGN TO APPLICATIONS. [Internet] [Thesis]. Università degli Studi di Milano; 2017. [cited 2021 Jan 15]. Available from: http://hdl.handle.net/2434/481733.

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

Council of Science Editors:

Veronese L. OPTOELECTRONICALLY ACTIVE DINUCLEAR RHENIUM(I) AND MANGANESE(I) COMPLEXES: FROM DESIGN TO APPLICATIONS. [Thesis]. Università degli Studi di Milano; 2017. Available from: http://hdl.handle.net/2434/481733

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

8. L. Rimoldi. NANOSTRUCTURED OXIDES AS LEADING ACTORS FOR ENVIRONMENTAL REMEDIATION, SMART SURFACES AND ENERGY APPLICATIONS.

Degree: 2019, Università degli Studi di Milano

URL: http://hdl.handle.net/2434/612084

► In the last decades, metal oxides have been widely employed in the field of nanotechnology, thanks to their physicochemical characteristics. In fact, oxidic compounds can… (more)

▼ In the last decades, metal oxides have been widely employed in the field of nanotechnology, thanks to their physicochemical characteristics. In fact, oxidic compounds can be exploited for manifold applications due to their chemical, thermal and mechanical stability, the low-cost, the low- or non-toxicity. Moreover, the possibility to easily obtain metal oxides as nano or nanostructured powders together with their high reactivity, mainly due to the presence of polar hydroxyl groups populating the surface, have always attracted the scientific community interested in the field connected to catalysis. Among the most adopted metal oxide in materials science, titanium dioxide (TiO2), tungsten oxide (WO3), silicon dioxide (SiO2) and aluminium oxide (Al2O3) can be mentioned. Actually, the properties of the metal oxides strictly depend on their electronic structure. Some of them are semiconductors (e.g. TiO2 and WO3), while others are insulators (e.g. SiO2 and Al2O3), in dependence on the width of the energy gap between the valence and the conduction bands. Semiconductors, thanks to the relatively small band gap with respect to insulators, can be exploited for a wide number of recently developed applications in chemistry, physics and materials science. One of these applications exploited light with suitable wavelength for the promotion of electrons from the valence band to the conduction band, in order to promote reduction or oxidation reactions. This field of the physical chemistry is called photocatalysis and is the main focus of this Thesis. Photocatalysis, especially if titanium dioxide-based, can be useful for promoting a wide range of chemical reactions, e.g. hydrogen and fuels production, CO2 reduction, metal reduction/oxidation. In the last decades, photocatalysis was also proposed as an innovative and effective environmental remediation technique for the oxidative degradation of organic compounds constituting atmospheric or water pollution. In fact, photocatalysis can be able, differently from traditional remediation techniques (e.g. biological treatments, adsorption by activated carbon, …), to completely degrade the pollutants and their oxidation intermediates and by-products to harmless compounds (water, CO2, and, in case, inorganic salts). Nonetheless, photocatalysis suffers from critical issues which, nowadays, still prevent its use on a large utility-scale. Among these, the low quantum yields and, thus, efficiency of the photocatalytic process with respect to the light irradiation adopted to activate the photocatalyst, the need of UV light to activate large band gap semiconductors, such as TiO2, and the high costs for the removal of the photocatalyst from the polluted effluent once the remediation treatment has been performed. This Thesis is divided into three different parts, on the grounds of the materials studied and their final application. In Part I (Chapters 1–7), TiO2-based materials for photocatalysis, variably modified and engineered by adopting different strategies for the promotion of specific… Advisors/Committee Members: tutor: S. Ardizzone, coordinatore: E. Licandro, ARDIZZONE, SILVIA, LICANDRO, EMANUELA.

Subjects/Keywords: Settore CHIM/02 - Chimica Fisica

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

APA (6^th Edition):

Rimoldi, L. (2019). NANOSTRUCTURED OXIDES AS LEADING ACTORS FOR ENVIRONMENTAL REMEDIATION, SMART SURFACES AND ENERGY APPLICATIONS. (Thesis). Università degli Studi di Milano. Retrieved from http://hdl.handle.net/2434/612084

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):

Rimoldi, L.. “NANOSTRUCTURED OXIDES AS LEADING ACTORS FOR ENVIRONMENTAL REMEDIATION, SMART SURFACES AND ENERGY APPLICATIONS.” 2019. Thesis, Università degli Studi di Milano. Accessed January 15, 2021. http://hdl.handle.net/2434/612084.

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

MLA Handbook (7^th Edition):

Rimoldi, L.. “NANOSTRUCTURED OXIDES AS LEADING ACTORS FOR ENVIRONMENTAL REMEDIATION, SMART SURFACES AND ENERGY APPLICATIONS.” 2019. Web. 15 Jan 2021.

Vancouver:

Rimoldi L. NANOSTRUCTURED OXIDES AS LEADING ACTORS FOR ENVIRONMENTAL REMEDIATION, SMART SURFACES AND ENERGY APPLICATIONS. [Internet] [Thesis]. Università degli Studi di Milano; 2019. [cited 2021 Jan 15]. Available from: http://hdl.handle.net/2434/612084.

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

Council of Science Editors:

Rimoldi L. NANOSTRUCTURED OXIDES AS LEADING ACTORS FOR ENVIRONMENTAL REMEDIATION, SMART SURFACES AND ENERGY APPLICATIONS. [Thesis]. Università degli Studi di Milano; 2019. Available from: http://hdl.handle.net/2434/612084

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

9. C. Damiano. HYBRID CATALYSTS FOR CARBENE AND NITRENE TRANSFER REACTIONS.

Degree: 2020, Università degli Studi di Milano

URL: http://hdl.handle.net/2434/703333

► The chemical industry is ever more focused on the development of sustainable and selective procedures for the synthesis of high-added value fine chemicals, in order… (more)

▼ The chemical industry is ever more focused on the development of sustainable and selective procedures for the synthesis of high-added value fine chemicals, in order to meet the demand in society for environment-friendly chemical processes. The metal-catalysed carbene and nitrene transfer reactions have proved to be an excellent strategy to achieve the goal, due to their ability to form C-C, C-N and C heteroatom bonds with high stereo- and regioselectivities. In addition, the good choice of the carbene and nitrene precursors can increase the reaction sustainability and the atom efficiency, as when diazo compounds and azides were used as starting materials thanks to the formation of molecular nitrogen as the only by product of the reaction. Among all the metal catalysed carbene and nitrene transfer reactions, the formation of three-membered ring compounds, such as cyclopropanes and aziridines, is a very attractive topic due to their use as building blocks in organic chemistry and their biological and/or pharmaceutical activity. Considering the catalytic activity of metal porphyrin complexes in promoting cyclopropanation and aziridination reactions of alkenes, the following PhD thesis aims to develop a new class of hybrid catalysts which are able to mediate carbene and nitrene transfer reactions under mild experimental conditions. In order to confer chiral recognition properties and modulate the catalyst properties, the conjugation of metal porphyrin complexes with bio scaffolds such as carbohydrates, amino acids, cellulose and β-lactoglobulins was studied. Carbohydrates are natural chiral, polyhydroxylated compounds which play critical roles in several biological processes, including the energy storage, cellular communications and recognitions, and the immune system maintenance. Glycoporphyrins, derived from the conjugation of porphyrin rings with sugar units, are efficient photosensitizers extensively used in photodynamic therapy (PDT) and they are desirable ligands for organometallic synthesis. To assess how different glycosylated porphyrin ligands can influence the catalytic activity of corresponding ruthenium and iron complexes, different meso glycosyl-conjugated porphyrins were synthesised. The number and position of carbohydrate units on the porphyrin skeleton play an important role in determining the ligand chemo-physical properties. Mono and tetra-glycosylated porphyrins were synthesized and the corresponding iron and ruthenium complexes were tested as catalysts of cyclopropanation and aziridination reactions. In the model cyclopropanation reaction between α-methylstyrene and EDA, Fe(III)(porphyrin)OMe complexes showed higher activity then Ru(II)(porphyrin)CO derivatives and obtained data indicated the strong dependence of the reaction diastereoselectivity on the ligand structure. Among all the iron complexes which were tested as cyclopropanation catalysts, Fe(15)OMe complex was chosen to study the reaction scope by testing different styrenes in view of the good compromise between the synthetic accessibility of… Advisors/Committee Members: tutor: E. Gallo, coordinatore: E. Licandro, GALLO, EMMA, LICANDRO, EMANUELA.

Subjects/Keywords: carbene transfer; nitrene transfer; hybrid catalysts; porphyrins; bio-scaffolds; sugars; aminoacids; cellulose; proteins; cyclopropanes; aziridines; CO2; cyclic carbonates; oxoazolidinones; Settore CHIM/03 - Chimica Generale e Inorganica

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

APA (6^th Edition):

Damiano, C. (2020). HYBRID CATALYSTS FOR CARBENE AND NITRENE TRANSFER REACTIONS. (Thesis). Università degli Studi di Milano. Retrieved from http://hdl.handle.net/2434/703333

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):

Damiano, C.. “HYBRID CATALYSTS FOR CARBENE AND NITRENE TRANSFER REACTIONS.” 2020. Thesis, Università degli Studi di Milano. Accessed January 15, 2021. http://hdl.handle.net/2434/703333.

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

MLA Handbook (7^th Edition):

Damiano, C.. “HYBRID CATALYSTS FOR CARBENE AND NITRENE TRANSFER REACTIONS.” 2020. Web. 15 Jan 2021.

Vancouver:

Damiano C. HYBRID CATALYSTS FOR CARBENE AND NITRENE TRANSFER REACTIONS. [Internet] [Thesis]. Università degli Studi di Milano; 2020. [cited 2021 Jan 15]. Available from: http://hdl.handle.net/2434/703333.

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

Council of Science Editors:

Damiano C. HYBRID CATALYSTS FOR CARBENE AND NITRENE TRANSFER REACTIONS. [Thesis]. Università degli Studi di Milano; 2020. Available from: http://hdl.handle.net/2434/703333

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

10. M. Casartelli. POINT DEFECTS AND ADATOMS AT SURFACES:CHALLENGES AND OPPORTUNITIES.

Degree: 2014, Università degli Studi di Milano

URL: http://hdl.handle.net/2434/229252

► In many occasions defects have been proved to be an opportunity more than a limit, as they may be used to tailor the properties of… (more)

▼ In many occasions defects have been proved to be an opportunity more than a limit, as they may be used to tailor the properties of a given material. To this end, a practical route to introduce a controlled amount of defects as well as a deep knowledge of the defect nature is always desirable. As well, recombinative and dissociative processes involving gas molecules are well known to likely occur on metal surfaces, that may then be used in a number of industrial applications. In this thesis I report on both the isolated carbon atom vacancy, that is a common lattice defect in graphene, and the Eley-Rideal formation of H2 molecules in the limit of an single adsorbed atom on the Ag(111) surface. In the first part of this thesis I consider the details of the electronic structure in the neighbourhoods of a carbon atom vacancy in graphene by employing magnetisation-constrained density-functional theory on periodic slabs, and spin-exact, multi-reference, second-order perturbation theory on a finite cluster. The picture that emerges is that of two local magnetic moments (one sigma-like and one pi-like) decoupled from the pi-band and coupled to each other. The ground state is identified as a triplet with a planar equilibrium geometry resulting upon a Jahn-Teller distortion, in which an apical C atom opposes a pentagonal ring. This state lies 0.2 eV lower in energy than the open-shell singlet with one spin flipped, which is a bistable system with two equivalent equilibrium lattice configurations (for the apical C atom above or below the lattice plane) and a barrier 0.1 eV high separating them. Accordingly, a bare carbon-atom vacancy is predicted to be a spin-one paramagnetic species, but spin-half paramagnetism can be accommodated if binding to foreign species, ripples, coupling to a substrate, or doping are taken into account. In the second part, I study by DFT means the process of hydrogenation of the carbon vacancy, starting from the bare defect atom up to the case of six hydrogen atoms chemisorbed onto its nearest neighbours. I initially consider the formation of a mono-hydrogenated vacancy, finding a binding energy of 4.2 eV and no activation barrier to the adsorption. As well, I study a variety of possible mutual arrangements of the adsorbates at higher coverages discussing their reactivity and local magnetic moments. In this way the overall hydrogenation process turns out to be thermodynamically favoured and exothermic with respect to both atomic and molecular hydrogen gas sources at least up to four H atoms. This follows from the fact that the driving force in this process is the saturation of the (3sigma + 1pi) unpaired electrons at the vacancy. Moreover, these DFT energies are used to build a phase diagram in a broad range of temperatures and H2 partial pressures, thus finding that at room T and p conditions, the magnetic (M = 1muB) 3H-anti structure is the most stable in agreement with recent magnetic measurements. In addition, by considering the stable phase at TEM conditions, it seems reasonable… Advisors/Committee Members: tutor: R. Martinazzo, co-tutor: G. F. Tantardini, coordinatore: E. Licandro, MARTINAZZO, ROCCO, LICANDRO, EMANUELA.

Subjects/Keywords: graphene; vacancy; spin coupling; hydrogenated vacancy; Eley-Rideal; Ag(111); Settore CHIM/02 - Chimica Fisica

10 more images…

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

APA (6^th Edition):

Casartelli, M. (2014). POINT DEFECTS AND ADATOMS AT SURFACES:CHALLENGES AND OPPORTUNITIES. (Thesis). Università degli Studi di Milano. Retrieved from http://hdl.handle.net/2434/229252

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):

Casartelli, M.. “POINT DEFECTS AND ADATOMS AT SURFACES:CHALLENGES AND OPPORTUNITIES.” 2014. Thesis, Università degli Studi di Milano. Accessed January 15, 2021. http://hdl.handle.net/2434/229252.

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

MLA Handbook (7^th Edition):

Casartelli, M.. “POINT DEFECTS AND ADATOMS AT SURFACES:CHALLENGES AND OPPORTUNITIES.” 2014. Web. 15 Jan 2021.

Vancouver:

Casartelli M. POINT DEFECTS AND ADATOMS AT SURFACES:CHALLENGES AND OPPORTUNITIES. [Internet] [Thesis]. Università degli Studi di Milano; 2014. [cited 2021 Jan 15]. Available from: http://hdl.handle.net/2434/229252.

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

Council of Science Editors:

Casartelli M. POINT DEFECTS AND ADATOMS AT SURFACES:CHALLENGES AND OPPORTUNITIES. [Thesis]. Università degli Studi di Milano; 2014. Available from: http://hdl.handle.net/2434/229252

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

11. F. Ferretti. HOMOGENEOUS CATALYTIC REDUCTIVE CARBONYLATION OF ORGANIC NITRO COMPOUNDS: BIDENTATE NITROGEN LIGANDS AS A KEY POINT.

Degree: 2013, Università degli Studi di Milano

URL: http://hdl.handle.net/2434/214936

► The reductive carbonylation of nitro compounds is a process with a high potential synthetic and industrial interest, since many products can be obtained from nitro… (more)

Subjects/Keywords: homogeneous catalysis; reductive carbonylation; indoles; carbamates; palladium catalyst; nitrogen ligands; phenanthroline; Settore CHIM/03 - Chimica Generale e Inorganica

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

APA (6^th Edition):

Ferretti, F. (2013). HOMOGENEOUS CATALYTIC REDUCTIVE CARBONYLATION OF ORGANIC NITRO COMPOUNDS: BIDENTATE NITROGEN LIGANDS AS A KEY POINT. (Thesis). Università degli Studi di Milano. Retrieved from http://hdl.handle.net/2434/214936

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):

Ferretti, F.. “HOMOGENEOUS CATALYTIC REDUCTIVE CARBONYLATION OF ORGANIC NITRO COMPOUNDS: BIDENTATE NITROGEN LIGANDS AS A KEY POINT.” 2013. Thesis, Università degli Studi di Milano. Accessed January 15, 2021. http://hdl.handle.net/2434/214936.

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

MLA Handbook (7^th Edition):

Ferretti, F.. “HOMOGENEOUS CATALYTIC REDUCTIVE CARBONYLATION OF ORGANIC NITRO COMPOUNDS: BIDENTATE NITROGEN LIGANDS AS A KEY POINT.” 2013. Web. 15 Jan 2021.

Vancouver:

Ferretti F. HOMOGENEOUS CATALYTIC REDUCTIVE CARBONYLATION OF ORGANIC NITRO COMPOUNDS: BIDENTATE NITROGEN LIGANDS AS A KEY POINT. [Internet] [Thesis]. Università degli Studi di Milano; 2013. [cited 2021 Jan 15]. Available from: http://hdl.handle.net/2434/214936.

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

Council of Science Editors:

Ferretti F. HOMOGENEOUS CATALYTIC REDUCTIVE CARBONYLATION OF ORGANIC NITRO COMPOUNDS: BIDENTATE NITROGEN LIGANDS AS A KEY POINT. [Thesis]. Università degli Studi di Milano; 2013. Available from: http://hdl.handle.net/2434/214936

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

12. D. Dova. METHODOLOGIES FOR THE SYNTHESIS OF THIAHELICENE-BASED PHOSPHORUS DERIVATIVES AND THEIR APPLICATIONS IN ASYMMETRIC CATALYSIS.

Degree: 2014, Università degli Studi di Milano

URL: http://hdl.handle.net/2434/243581

► Helicenes are ortho-annulated polycyclic aromatic or heteroaromatic compounds endowed with inherent chirality due to the helical shape of their π-conjugated system, whose unique structural features… (more)

Subjects/Keywords: thiahelicenes, asymmetric catalysis, phosphorus derivatives, inherent chirality; Settore CHIM/06 - Chimica Organica

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

APA (6^th Edition):

Dova, D. (2014). METHODOLOGIES FOR THE SYNTHESIS OF THIAHELICENE-BASED PHOSPHORUS DERIVATIVES AND THEIR APPLICATIONS IN ASYMMETRIC CATALYSIS. (Thesis). Università degli Studi di Milano. Retrieved from http://hdl.handle.net/2434/243581

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):

Dova, D.. “METHODOLOGIES FOR THE SYNTHESIS OF THIAHELICENE-BASED PHOSPHORUS DERIVATIVES AND THEIR APPLICATIONS IN ASYMMETRIC CATALYSIS.” 2014. Thesis, Università degli Studi di Milano. Accessed January 15, 2021. http://hdl.handle.net/2434/243581.

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

MLA Handbook (7^th Edition):

Dova, D.. “METHODOLOGIES FOR THE SYNTHESIS OF THIAHELICENE-BASED PHOSPHORUS DERIVATIVES AND THEIR APPLICATIONS IN ASYMMETRIC CATALYSIS.” 2014. Web. 15 Jan 2021.

Vancouver:

Dova D. METHODOLOGIES FOR THE SYNTHESIS OF THIAHELICENE-BASED PHOSPHORUS DERIVATIVES AND THEIR APPLICATIONS IN ASYMMETRIC CATALYSIS. [Internet] [Thesis]. Università degli Studi di Milano; 2014. [cited 2021 Jan 15]. Available from: http://hdl.handle.net/2434/243581.

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

Council of Science Editors:

Dova D. METHODOLOGIES FOR THE SYNTHESIS OF THIAHELICENE-BASED PHOSPHORUS DERIVATIVES AND THEIR APPLICATIONS IN ASYMMETRIC CATALYSIS. [Thesis]. Università degli Studi di Milano; 2014. Available from: http://hdl.handle.net/2434/243581

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

13. T. Pedrazzini. MODULAR APPROACH TO CHIRAL PYRIDINE CONTAINING MACROCYCLES: SYNTHESIS, CHARACTERIZATION, REACTIVITY AND CATALYTIC ACTIVITY OF THEIR METAL COMPLEXES.

Degree: 2014, Università degli Studi di Milano

URL: http://hdl.handle.net/2434/243662

► In this thesis is reported a simple, fast, economic modular approach for the synthesis of chiral tetraaza-macrocycles containing a pyridine ring (Pc-L*) starting from aminoacids.… (more)

Subjects/Keywords: Catalysis, Organometallic, Macrocycle, Copper, Silver, A3-coulping, Cyclopropanation, Ligand; Settore CHIM/03 - Chimica Generale e Inorganica

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

APA (6^th Edition):

Pedrazzini, T. (2014). MODULAR APPROACH TO CHIRAL PYRIDINE CONTAINING MACROCYCLES: SYNTHESIS, CHARACTERIZATION, REACTIVITY AND CATALYTIC ACTIVITY OF THEIR METAL COMPLEXES. (Thesis). Università degli Studi di Milano. Retrieved from http://hdl.handle.net/2434/243662

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):

Pedrazzini, T.. “MODULAR APPROACH TO CHIRAL PYRIDINE CONTAINING MACROCYCLES: SYNTHESIS, CHARACTERIZATION, REACTIVITY AND CATALYTIC ACTIVITY OF THEIR METAL COMPLEXES.” 2014. Thesis, Università degli Studi di Milano. Accessed January 15, 2021. http://hdl.handle.net/2434/243662.

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

MLA Handbook (7^th Edition):

Pedrazzini, T.. “MODULAR APPROACH TO CHIRAL PYRIDINE CONTAINING MACROCYCLES: SYNTHESIS, CHARACTERIZATION, REACTIVITY AND CATALYTIC ACTIVITY OF THEIR METAL COMPLEXES.” 2014. Web. 15 Jan 2021.

Vancouver:

Pedrazzini T. MODULAR APPROACH TO CHIRAL PYRIDINE CONTAINING MACROCYCLES: SYNTHESIS, CHARACTERIZATION, REACTIVITY AND CATALYTIC ACTIVITY OF THEIR METAL COMPLEXES. [Internet] [Thesis]. Università degli Studi di Milano; 2014. [cited 2021 Jan 15]. Available from: http://hdl.handle.net/2434/243662.

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

Council of Science Editors:

Pedrazzini T. MODULAR APPROACH TO CHIRAL PYRIDINE CONTAINING MACROCYCLES: SYNTHESIS, CHARACTERIZATION, REACTIVITY AND CATALYTIC ACTIVITY OF THEIR METAL COMPLEXES. [Thesis]. Università degli Studi di Milano; 2014. Available from: http://hdl.handle.net/2434/243662

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

14. M. Fuse'. CHIRAL TRANSITION METAL COMPLEXES: SYNTHESIS, CHARACTERIZATION, APPLICATIONS.

Degree: 2015, Università degli Studi di Milano

URL: http://hdl.handle.net/2434/332272

► The main target of this thesis was the investigation of different aspects of the chirality at the metal centre. In particular we studied stereo-specific synthesis… (more)

▼ The main target of this thesis was the investigation of different aspects of the chirality at the metal centre. In particular we studied stereo-specific synthesis of octahedral transition metallic complexes or their resolution in enantiomeric pure form, in order to evaluate the influence of the chirality at the metal centre in different fields such as: catalysis, emission or interaction with chiral environment. The use of chiral-at-metal complexes in catalysis is somewhat less common than that of other chiral organometallic architectures. Via stereospecific reaction, we were able to obtain ruthenium(II) complexes of general formula [Ru(NN)(PP)Cl2] in optically pure form, where NN was a chiral diamine and PP was a chelating or two mono phosphines. These complexes, after the activation into the hydride species, were active catalysts for the reduction of ketones via asymmetric transfer hydrogenation. We observed that, in complexes where two chiral ligands were simultaneously present, the third chirality that located at the metal centre was prevalent in the definition of the configuration of the products. In order to introduce the planar chirality, we synthesised different complexes of the types [h6-arene-Ru(NN)Cl], however in the most cases intractable complex mixture of stereoisomers were obtained. This results prompted us to explore different techniques able to describe complex mixtures of complexes with several type of chirality involved. VCD in tandem with DFT calculation is powerful technique for the determination of the absolute configuration and conformational analysis; despite new results concerning transition metal complexes are coming out, their application in the study of metallorganic compounds are not common. The strength of IR and VCD spectroscopy lies in the fact that the spectra of a chiral molecule contain sufficient stereochemical details to be consistent with only a single absolute configuration and an unique solution-state conformation, or distribution of conformations, of the molecule; moreover compared with ECD the DFT calculation is more reliable. For our purpose we selected three common motifs in organometallic chemistry never investigated by VCD spectroscopy. We decided to investigate the carbon monoxide as the first chromophore; carbon monoxide is one on the most common ligand for transition metal complexes; the carbonyl complexes found application as catalysts, precatalysts or stoichiometric reagents in many different reactions. Therefore we synthesised and resolved a series of of heteroleptic ruthenium (II) cyclopentadienyl complexes. The second chromophore was a metal-hydride, which has important role in catalytic reduction. We were able to synthesis one Ru(II) hydride complex as single enantiomer that was completely and whose metal chirality was highlighted by VCD. The third class of compounds was the cyclometallated iridium(III) complexes that due to their photophysical properties have been extensively studied in the last years, founding… Advisors/Committee Members: tutor: E. Cesarotti, I. Rimoldi, coordinatore: E. Licandro, CESAROTTI, EDOARDO, LICANDRO, EMANUELA.

Subjects/Keywords: Settore CHIM/03 - Chimica Generale e Inorganica

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APA (6^th Edition):

Fuse', M. (2015). CHIRAL TRANSITION METAL COMPLEXES: SYNTHESIS, CHARACTERIZATION, APPLICATIONS. (Thesis). Università degli Studi di Milano. Retrieved from http://hdl.handle.net/2434/332272

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):

Fuse', M.. “CHIRAL TRANSITION METAL COMPLEXES: SYNTHESIS, CHARACTERIZATION, APPLICATIONS.” 2015. Thesis, Università degli Studi di Milano. Accessed January 15, 2021. http://hdl.handle.net/2434/332272.

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

MLA Handbook (7^th Edition):

Fuse', M.. “CHIRAL TRANSITION METAL COMPLEXES: SYNTHESIS, CHARACTERIZATION, APPLICATIONS.” 2015. Web. 15 Jan 2021.

Vancouver:

Fuse' M. CHIRAL TRANSITION METAL COMPLEXES: SYNTHESIS, CHARACTERIZATION, APPLICATIONS. [Internet] [Thesis]. Università degli Studi di Milano; 2015. [cited 2021 Jan 15]. Available from: http://hdl.handle.net/2434/332272.

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

Council of Science Editors:

Fuse' M. CHIRAL TRANSITION METAL COMPLEXES: SYNTHESIS, CHARACTERIZATION, APPLICATIONS. [Thesis]. Università degli Studi di Milano; 2015. Available from: http://hdl.handle.net/2434/332272

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

15. E. Capetti. MAGNETIC OXIDE NANOPARTICLES WITH ANISOTROPIC SHAPE OR HETEROGENEOUS STRUCTURE.

Degree: 2015, Università degli Studi di Milano

URL: http://hdl.handle.net/2434/332031

► To briefly summarize the work reported in this PhD thesis, we can say that the study of the solvothermal synthesis of MnO NPs led to… (more)

▼ To briefly summarize the work reported in this PhD thesis, we can say that the study of the solvothermal synthesis of MnO NPs led to procedures to obtain anisotropic MnO NPs starting from manganese(II) oleate and stearate. A detailed investigation on the influence of the reaction conditions on the size, shape, crystal structure and magnetic properties of the obtained nanoparticles was carried out, including a detailed comparison between the two precursors (manganese oleate and manganese stearate) and surfactants (oleic acid and stearic acid) and a thorough investigation of the influence of the precursor : surfactant molar ratio. Having used MnO as antiferromagnetic material for the core-shell structure, we were prompted to further consider the use of MnS, an antiferromagnetic sulfide with the Néel temperature  160 K (higher than the MnO TN = 116 K). The higher Néel temperature makes MnS a good candidate for the building of an exchange-bias coupling. MnS, unlike MnO, presents three different polymorphs: cubic α-MnS (rock-salt), cubic β-MnS (zinc-blende), and hexagonal γ-MnS (wurtzite). Thus, synthetic investigation about MnS NPs was mainly focused on the control of the nanoparticle crystal phase that, in our case, could be achieve through the use of different surfactants. Polymorphism control is a crucial point because different polymorphs exhibit different physical properties, among which, the magnetic behavior. Next, we focused on the synthetic strategy to coat anisotropic MnO NPs with a FeOx coating (FeOx stands for Fe3-xO4-x, 0 ≤ x ≤ 1). We conceived to approach this problem by a two step strategy. First, we set out to develop a procedure to grow a FeOx shell (several nanometers thick) onto large (20-30 nm) isotropic MnO cores; once obtained such procedure, we will optimize it to uniformly coat anisotropic NPs. Using isotropic MnO NPs as cores, many synthetic strategies were devised and assessed with respect to the achievement of growing a significantly thick and uniform iron oxide shell simultaneously preventing the formation of undesired homogeneous iron oxide nanoparticles. We finally developed a procedure able to grow a FeOx shell of up to 6 nm on the MnO core. We are at present working on the development of a multi-step procedure to achieve a thicker and more compact FeOx shell. The synthesis of core-shell [email protected] NPs and their characterization by electron microscopy (C-TEM, electron diffraction, HRTEM, Analytical TEM) are described in detail in the Thesis, while the magnetic characterization are in progress in these days. Besides the main aim of my Thesis research, we decided to explore the feasibility to use MnO nanoparticles having different crystallographic faces as a catalysts in the water splitting reaction. We just started a collaboration with Dott. A. Minguzzi, O. Lugaresi and A. Visibile at the University of Milan to carry out an electrochemical study to investigate whether nanoparticle with different shape, the surface of which are different crystal faces, have unequal catalytic activity… Advisors/Committee Members: tutor: R. Martinazzo, A. Ponti, coordinatore: E. Licandro, MARTINAZZO, ROCCO, LICANDRO, EMANUELA.

Subjects/Keywords: [magnetic oxide nanoparticles; MnO; MnS; NiO; core-shell; exchange bias; polymorphism]; Settore CHIM/02 - Chimica Fisica

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

APA (6^th Edition):

Capetti, E. (2015). MAGNETIC OXIDE NANOPARTICLES WITH ANISOTROPIC SHAPE OR HETEROGENEOUS STRUCTURE. (Thesis). Università degli Studi di Milano. Retrieved from http://hdl.handle.net/2434/332031

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):

Capetti, E.. “MAGNETIC OXIDE NANOPARTICLES WITH ANISOTROPIC SHAPE OR HETEROGENEOUS STRUCTURE.” 2015. Thesis, Università degli Studi di Milano. Accessed January 15, 2021. http://hdl.handle.net/2434/332031.

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

MLA Handbook (7^th Edition):

Capetti, E.. “MAGNETIC OXIDE NANOPARTICLES WITH ANISOTROPIC SHAPE OR HETEROGENEOUS STRUCTURE.” 2015. Web. 15 Jan 2021.

Vancouver:

Capetti E. MAGNETIC OXIDE NANOPARTICLES WITH ANISOTROPIC SHAPE OR HETEROGENEOUS STRUCTURE. [Internet] [Thesis]. Università degli Studi di Milano; 2015. [cited 2021 Jan 15]. Available from: http://hdl.handle.net/2434/332031.

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

Council of Science Editors:

Capetti E. MAGNETIC OXIDE NANOPARTICLES WITH ANISOTROPIC SHAPE OR HETEROGENEOUS STRUCTURE. [Thesis]. Università degli Studi di Milano; 2015. Available from: http://hdl.handle.net/2434/332031

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

16. M. Cettolin. IRON AND RUTHENIUM CATALYSTS FOR THE REDUCTION OF C=O AND C=N BONDS.

Degree: 2018, Università degli Studi di Milano

URL: http://hdl.handle.net/2434/543550

► In this PhD thesis recent developments in Iron and Ruthenium Catalysts for the Reduction of C=O and C=N bonds are reported. In Part A the… (more)

▼ In this PhD thesis recent developments in Iron and Ruthenium Catalysts for the Reduction of C=O and C=N bonds are reported. In Part A the synthesis and reactivity of new iron complexes promoting the reduction of C=O and C=N bonds is reported. The state of the art in homogenous iron catalyzed hydrogenations is introduced in Chapter 1 followed by the results obtained with each class of iron complexes. Chapter 2 shows the synthesis, characterization and reactivity of BINOL-derived tetra isonitrile iron complexes. Two different families were designed differing in the length of the arm bearing the isonitrile group. Those complexes proved to promote asymmetric transfer hydrogenation (ATH) and asymmetric hydrogenation (AH) of acetophenone under basic conditions. Although the initial results were encouraging, the further attempts to improve the performances were mostly ineffective. Lack of activity, enantioselectivity and reproducibility issues convinced us to not proceed further. Chapter 3 reports a new class of isonitrile-phosphine ligands called PCCP: a chelating system bearing phosphine and isonitrile groups in the same BINOL-derived scaffold. Design, synthesis and characterization of the PCCP ligand are here reported. Once the corresponding iron complex was obtained, ATH of acetophenone was performed but only racemic 1-phenylethanol was yielded. Synthesis of the second generation of PCCP is still undergoing. Chapter 4 is mainly dedicated to the synthesis and the catalytic properties of the (cyclopentadienone)iron pre-catalyst [bis(hexamethylene) cyclopentadienone] iron complex 81. In the first part of the chapter the synthesis of 81 by the reaction of cyclooctyne with Fe(CO)5 and the investigation of its catalytic properties in C=O bond reduction is reported. As a result of the peculiar reactivity of cyclooctyne, 81 was formed in good yield (56%) by intermolecular cyclative carbonylation/complexation with Fe(CO)5. 81 was fully characterized and its crystal structure was determined by using XRD. Catalytic tests revealed that, upon in situ activation with Me3NO, 81 promotes the hydrogenation of ketones, aldehydes, and activated esters as well as the transfer hydrogenation of ketones and shows a higher activity than the classical “Knölker complex” 30. Studies on the hydrogenation kinetics in the presence of 81 and 30 suggest that this difference in activity is probably caused by the better stability of the 81-derived complex than that of the in situ generated Knölker–Casey catalyst. In the second part of Chapter 4 the first catalytic transfer hydrogenation of non-activated imines promoted by a Fe-catalyst 81 in the absence of Lewis acid co-catalysts is reported. Use of the (cyclopentadienone)iron complex 81 allowed to reduce a number of N-aryl and N-alkyl imines in very good yields using iPrOH as hydrogen source. The reaction proceeds with relatively low catalyst loading (0.5-2 mol%) and, remarkably, its scope includes also ketimines, whose reduction with a Fe-complex as the only catalyst has little precedents. Based on… Advisors/Committee Members: tutor: C. Gennari, co-tutor: L. Pignataro, coordinatore: E. Licandro, GENNARI, CESARE MARIO ARTURO, LICANDRO, EMANUELA.

Subjects/Keywords: asymmetric catalysis; hydrogenation; ketones; ruthenium; Trost ligand; iron; amination; homogeneous catalysis; imines; Settore CHIM/06 - Chimica Organica

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

APA (6^th Edition):

Cettolin, M. (2018). IRON AND RUTHENIUM CATALYSTS FOR THE REDUCTION OF C=O AND C=N BONDS. (Thesis). Università degli Studi di Milano. Retrieved from http://hdl.handle.net/2434/543550

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):

Cettolin, M.. “IRON AND RUTHENIUM CATALYSTS FOR THE REDUCTION OF C=O AND C=N BONDS.” 2018. Thesis, Università degli Studi di Milano. Accessed January 15, 2021. http://hdl.handle.net/2434/543550.

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

MLA Handbook (7^th Edition):

Cettolin, M.. “IRON AND RUTHENIUM CATALYSTS FOR THE REDUCTION OF C=O AND C=N BONDS.” 2018. Web. 15 Jan 2021.

Vancouver:

Cettolin M. IRON AND RUTHENIUM CATALYSTS FOR THE REDUCTION OF C=O AND C=N BONDS. [Internet] [Thesis]. Università degli Studi di Milano; 2018. [cited 2021 Jan 15]. Available from: http://hdl.handle.net/2434/543550.

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

Council of Science Editors:

Cettolin M. IRON AND RUTHENIUM CATALYSTS FOR THE REDUCTION OF C=O AND C=N BONDS. [Thesis]. Università degli Studi di Milano; 2018. Available from: http://hdl.handle.net/2434/543550

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

17. I. Bassanini. BIOCATALYTIC STRATEGIES FOR SELECTIVE ORGANIC SYNTHESIS.

Degree: 2018, Università degli Studi di Milano

URL: http://hdl.handle.net/2434/541374

► Proteins are macromolecules constituted by a network of chiral (L)-alpha-amino acids linked by amide bonds that, thanks to their extensive chirality and 3D-folding, can catalyze… (more)

▼ Proteins are macromolecules constituted by a network of chiral (L)-alpha-amino acids linked by amide bonds that, thanks to their extensive chirality and 3D-folding, can catalyze highly selective transformations. Thus, enzymes can discriminate between two enantiomers (ndr kinetic resolution), interact with a pro-chiral group leading to the stereoselective formation of a new stereocenter (ndr asymmetric synthesis) or can guide the chemical bonds formation or breaking in a specific direction as well as toward a specific functional group (ndr regio- and chemo-selective processes). In this research work, different enzymatic activities have been exploited to promote selective transformations to assess synthetic problems in organic chemistry. The regioselective lipase-mediated trans-acylation reactions, discussed in a review article published by our research group in 2015, have been exploited to selectivity produce aloin conjugates) to be tested for their ability as self-assembly inducers. The outstanding regioselectivity of an immobilized Candida antarctica (Novozym435) and lipase PS allowed to produce key synthons of the target compounds via the selective acylation of the aglycone primary hydroxyl group. A subclass of novel thermostable aminotransferases (B3, It6 and Is3; TM up to 80 °C) discovered from hot-spring metagenomes, was investigated for their potential synthetic exploitation to prepare enantiomerically enriched amines. In this work, more than 10 amino donors and acceptors were screened as substrates to produce (S)-primary amines by direct asymmetric synthesis from the correspondent pro-chiral ketones. A sustainable, convenient, scalable, one-pot, two-enzyme method for the glucosylation of arylalkyl alcohols was developed. The reaction scheme was based on a transrutinosylation catalyzed by a rutinosidase from A. niger using the cheap commercially available natural flavonoid rutin as glycosyl donor, followed by selective ‘trimming’ of the rutinoside unit catalyzed by a rhamnosidase from A. terreus. The process was validated with the syntheses of several natural bioactive glucosides, which could be isolated in up to 80% yield without silica-gel chromatography. Unspecific peroxygenases (UPOs, EC 1.11.2.1) represent an emerging class of biocatalysts with a wide range of potential applications in different oxyfunctionalization reactions. They are extracellular heme-thiolate enzymes, a class of hemoproteins in which a thiolate group, typically from a cysteine residue, is the axial ligand of heme iron. The best characterized UPO (AaeUPO) has been identified in 2004 from the edible mushroom Agrocybe aegerita. Only a few preliminary data were available so far about the exploitation of UPOs in the (enantioselective) oxyfunctionalization of sulfides to sulfoxides. Thus, the AaeUPO-catalyzed enantioselective sulfoxidation of arylalkyl sulphides to the correspondent sulphoxides was studied to produce valuable chiral synthons containing a stereogenic sulfur atom, key compounds in the development of different class of… Advisors/Committee Members: tutor: D. Passarella, co-tutor: S. Riva, coordinatore: E. Licandro, LICANDRO, EMANUELA.

Subjects/Keywords: Biocatalisi; sintesi organica; enzimi; natural products; Settore CHIM/06 - Chimica Organica

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

APA (6^th Edition):

Bassanini, I. (2018). BIOCATALYTIC STRATEGIES FOR SELECTIVE ORGANIC SYNTHESIS. (Thesis). Università degli Studi di Milano. Retrieved from http://hdl.handle.net/2434/541374

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):

Bassanini, I.. “BIOCATALYTIC STRATEGIES FOR SELECTIVE ORGANIC SYNTHESIS.” 2018. Thesis, Università degli Studi di Milano. Accessed January 15, 2021. http://hdl.handle.net/2434/541374.

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

MLA Handbook (7^th Edition):

Bassanini, I.. “BIOCATALYTIC STRATEGIES FOR SELECTIVE ORGANIC SYNTHESIS.” 2018. Web. 15 Jan 2021.

Vancouver:

Bassanini I. BIOCATALYTIC STRATEGIES FOR SELECTIVE ORGANIC SYNTHESIS. [Internet] [Thesis]. Università degli Studi di Milano; 2018. [cited 2021 Jan 15]. Available from: http://hdl.handle.net/2434/541374.

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

Council of Science Editors:

Bassanini I. BIOCATALYTIC STRATEGIES FOR SELECTIVE ORGANIC SYNTHESIS. [Thesis]. Università degli Studi di Milano; 2018. Available from: http://hdl.handle.net/2434/541374

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

18. F. Dapiaggi. MOLECULAR MODELING OF EBOLA VIRUS INHIBITORS.

Degree: 2018, Università degli Studi di Milano

URL: http://hdl.handle.net/2434/545872

► In this PhD thesis computational methods have been employed in order to study different biologically relevant systems. In the first part of the thesis two… (more)

▼ In this PhD thesis computational methods have been employed in order to study different biologically relevant systems. In the first part of the thesis two Ebola virus proteins were studied, namely Viral Protein 24 (VP24) and Viral Protein 35 (VP35), responsible for the inhibition of the immune response . After a brief theoretical introduction to the main computational methods employed in the thesis, a study of VP35 in complex with small organic molecules is presented. These compounds are able to inhibit the interaction between VP35 and viral nucleoprotein. This study confirms the experimental findings highlighting new important key interactions between the protein the inhibitors. Moreover, an Essential Dynamics analysis points out an interesting collective motion of the apo-form that is hindered by the presence of the ligands. Afterwards, the protein-protein interaction VP24-Karyopherin (KPNA) is studied. An atomistic analysis of the interactions at the interface leads to the design of a nonapeptide with VP24 binding capability. The peptide is derived from a KPNA subsequence and could potentially inhibit the VP24-KPNA interaction. Subsequently an analysis on the pockets present on VP24 surface in different solvents is performed. Once the most promising pocket has been located, a virtual screening on a subset of ZINC database is carried out, leading to the identification of few classes of molecules potentially able to bind VP24. Finally the effect of the osmolytes on VP24 protein structure is studied, pointing out how osmoprotectants and urea have opposite effects on the protein, the former stabilizing the folded state and the latter shifting the equilibrium to the denatured state. In the second part of the manuscript the study of the interaction of an antimicrobial peptide with a lipid membrane is presented. This work was carried out in the University of Groningen under the supervision of Prof. Siewert Jan Marrink in order to deepen the Coarse Grain method. Advisors/Committee Members: tutor: M. Sironi, co-tutor: S. Pieraccini, coordinatore: E. Licandro, LICANDRO, EMANUELA.

Subjects/Keywords: Ebola; Virus; Computational; Chemistry; Molecular dynamics; Free energy; MMPBSA; Docking; Coarse Grain; VP24; VP35; Virtual Screening; Osmolytes; Protein; Osmoprotectants; Denaturants; Inhibitors; Peptide; Settore CHIM/02 - Chimica Fisica

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

APA (6^th Edition):

Dapiaggi, F. (2018). MOLECULAR MODELING OF EBOLA VIRUS INHIBITORS. (Thesis). Università degli Studi di Milano. Retrieved from http://hdl.handle.net/2434/545872

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):

Dapiaggi, F.. “MOLECULAR MODELING OF EBOLA VIRUS INHIBITORS.” 2018. Thesis, Università degli Studi di Milano. Accessed January 15, 2021. http://hdl.handle.net/2434/545872.

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

MLA Handbook (7^th Edition):

Dapiaggi, F.. “MOLECULAR MODELING OF EBOLA VIRUS INHIBITORS.” 2018. Web. 15 Jan 2021.

Vancouver:

Dapiaggi F. MOLECULAR MODELING OF EBOLA VIRUS INHIBITORS. [Internet] [Thesis]. Università degli Studi di Milano; 2018. [cited 2021 Jan 15]. Available from: http://hdl.handle.net/2434/545872.

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

Council of Science Editors:

Dapiaggi F. MOLECULAR MODELING OF EBOLA VIRUS INHIBITORS. [Thesis]. Università degli Studi di Milano; 2018. Available from: http://hdl.handle.net/2434/545872

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

19. A.M. Orlando. NEW INSIGHT IN ELECTRON DENSITY AND ELECTRON SPIN DENSITY THROUGH TOPOLOGICAL DESCRIPTORS BASED ON BADER'S THEORY OF ATOM IN MOLECULES.

Degree: 2016, Università degli Studi di Milano

URL: http://hdl.handle.net/2434/374929

► This Ph.D. thesis is focused on the application of quantum theory of atoms in molecules (QTAIM) based chemical descriptors to challenging chemical test-cases, as well… (more)

▼ This Ph.D. thesis is focused on the application of quantum theory of atoms in molecules (QTAIM) based chemical descriptors to challenging chemical test-cases, as well as on the development of novel topological descriptors, like the Source Function for the spin density. The thesis is organized as follows: In chapter 1 the electron density (ED) of a very unusual structural feature in a synthetic beta–sultamic analogue (DTC), has been explored by both low-T single–crystal X–ray diffraction and quantum mechanical simulations to gain insights into the subtle interplay between structure, electron delocalization and crystal field polarization effects. The core chemical moiety in DTC is an uncommon 4–membered thiazete–1,1–dioxide heterocycle, where the formally single N–C bond is, on average, 0.018 Å shorter than the formally double N=C bond. Both local and non–local topological descriptors provided by QTAIM have been employed in the analysis of DTC in comparison with chemically related derivatives and possible implications from the viewpoint of the accurate in silico modelling of crystal structures are discussed. Particular attention is dedicated on such kind of issues in chemical and pharmaceutical industries, because the control of the crystal structure is really problematic in some cases; in fact different polymorphs of the same substance have different intensive physical properties, such as solubility, refraction index and conductivity and problems may arise in industrial processes related to the synthesis of chemicals and drugs on large scale. In chapter 2, we focused on the source function (SF) QTAIM based topological descriptor. The electron density (ED) at any point r within a system may be regarded as consisting of a sum of SF contributions S(r; X) representing a measure of how the various atomic basins (X) or groups of atomic basins defined through QTAIM contribute to determine the ρ(r) at r. Recently it was shown that the SF is able to reveal electron delocalization effects in planar electron conjugated systems, in terms of an increased capability of determining the ED along a given bond by the distant, though through-bonds connected, atomic basins and, at the same time, into a decreased ability to do so by the two atoms directly involved in the bond. Such an adjustment of sources then translates into a pictorial pattern of enhanced and reduced atomic SF contributions from, respectively, distant and nearby atoms, compared to the case of a partially or fully saturated network of bonds. Then we have extended such an analysis to the non planar conjugated systems, where the usual electron separation does no longer apply. Being based on the total ED, the SF analysis may be safely applied also in these less conventional electron delocalized systems. In the present Ph. D. thesis we have extended the SF reconstruction approach also to the electron density spin counterparts in vacuo. Such reconstruction was investigated both on simple (but chemically meaningful) spin-polarized molecular systems and on more complex… Advisors/Committee Members: tutor: L. Lo Presti, co-tutor: C. Gatti, coordinatore: E. Licandro, LO PRESTI, LEONARDO, LICANDRO, EMANUELA.

Subjects/Keywords: electron density analysis; electron spin density; quantum theory of atoms in molecules; QTAIM; ED; source function; SF; Settore CHIM/02 - Chimica Fisica

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

APA (6^th Edition):

Orlando, A. (2016). NEW INSIGHT IN ELECTRON DENSITY AND ELECTRON SPIN DENSITY THROUGH TOPOLOGICAL DESCRIPTORS BASED ON BADER'S THEORY OF ATOM IN MOLECULES. (Thesis). Università degli Studi di Milano. Retrieved from http://hdl.handle.net/2434/374929

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):

Orlando, A.M.. “NEW INSIGHT IN ELECTRON DENSITY AND ELECTRON SPIN DENSITY THROUGH TOPOLOGICAL DESCRIPTORS BASED ON BADER'S THEORY OF ATOM IN MOLECULES.” 2016. Thesis, Università degli Studi di Milano. Accessed January 15, 2021. http://hdl.handle.net/2434/374929.

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

MLA Handbook (7^th Edition):

Orlando, A.M.. “NEW INSIGHT IN ELECTRON DENSITY AND ELECTRON SPIN DENSITY THROUGH TOPOLOGICAL DESCRIPTORS BASED ON BADER'S THEORY OF ATOM IN MOLECULES.” 2016. Web. 15 Jan 2021.

Vancouver:

Orlando A. NEW INSIGHT IN ELECTRON DENSITY AND ELECTRON SPIN DENSITY THROUGH TOPOLOGICAL DESCRIPTORS BASED ON BADER'S THEORY OF ATOM IN MOLECULES. [Internet] [Thesis]. Università degli Studi di Milano; 2016. [cited 2021 Jan 15]. Available from: http://hdl.handle.net/2434/374929.

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

Council of Science Editors:

Orlando A. NEW INSIGHT IN ELECTRON DENSITY AND ELECTRON SPIN DENSITY THROUGH TOPOLOGICAL DESCRIPTORS BASED ON BADER'S THEORY OF ATOM IN MOLECULES. [Thesis]. Università degli Studi di Milano; 2016. Available from: http://hdl.handle.net/2434/374929

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

20. R.D. Kaduskar. TOTAL SYNTHESIS AND ANTIMICROBIAL ACTIVITY EVALUATION OF NATURAL PRODUCTS AND THEIR ANALOGUES.

Degree: 2017, Università degli Studi di Milano

URL: http://hdl.handle.net/2434/478522

► The need to develop new antimicrobials remains a major driving force as microorganisms continue to develop resistance against existing antibiotics. Natural products are large reservoirs… (more)

Subjects/Keywords: natural products; total synthesis; antimicrobial; antibiotics; stereoselectivity; heterocyclic compounds; Settore CHIM/06 - Chimica Organica; Settore CHIM/08 - Chimica Farmaceutica

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

APA (6^th Edition):

Kaduskar, R. (2017). TOTAL SYNTHESIS AND ANTIMICROBIAL ACTIVITY EVALUATION OF NATURAL PRODUCTS AND THEIR ANALOGUES. (Thesis). Università degli Studi di Milano. Retrieved from http://hdl.handle.net/2434/478522

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):

Kaduskar, R.D.. “TOTAL SYNTHESIS AND ANTIMICROBIAL ACTIVITY EVALUATION OF NATURAL PRODUCTS AND THEIR ANALOGUES.” 2017. Thesis, Università degli Studi di Milano. Accessed January 15, 2021. http://hdl.handle.net/2434/478522.

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

MLA Handbook (7^th Edition):

Kaduskar, R.D.. “TOTAL SYNTHESIS AND ANTIMICROBIAL ACTIVITY EVALUATION OF NATURAL PRODUCTS AND THEIR ANALOGUES.” 2017. Web. 15 Jan 2021.

Vancouver:

Kaduskar R. TOTAL SYNTHESIS AND ANTIMICROBIAL ACTIVITY EVALUATION OF NATURAL PRODUCTS AND THEIR ANALOGUES. [Internet] [Thesis]. Università degli Studi di Milano; 2017. [cited 2021 Jan 15]. Available from: http://hdl.handle.net/2434/478522.

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

Council of Science Editors:

Kaduskar R. TOTAL SYNTHESIS AND ANTIMICROBIAL ACTIVITY EVALUATION OF NATURAL PRODUCTS AND THEIR ANALOGUES. [Thesis]. Università degli Studi di Milano; 2017. Available from: http://hdl.handle.net/2434/478522

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

21. G. Zanchin. INSERTION (CO)POLYMERIZATION OF OLEFINS CATALYZED BY FIRST ROW TRANSITION METAL COMPLEXES.

Degree: 2019, Università degli Studi di Milano

URL: http://hdl.handle.net/2434/611884

► Since polyolefins are an integral part of everyday life and given the ever-growing global demand for these polymers, the insertion polymerization of olefins is one… (more)

▼ Since polyolefins are an integral part of everyday life and given the ever-growing global demand for these polymers, the insertion polymerization of olefins is one of the most industrially relevant synthetic reaction, widely investigated also in academia. It is in this context that this PhD project is located. The developed research activity was aimed at synthesizing new catalytic systems capable of stereochemically drive the polymerization of various (di)olefins, in particular cyclic olefins such as norbornene and its derivatives. The investigated catalysts are made up of two components: the organometallic complex (pre-catalyst) and an aluminum alkyl compound (co-catalyst or activator). Among the series of the organometallic complexes, during my PhD, complexes of the first row transition metals, i.e., titanium, vanadium, and chromium, bearing nitrogen and phosphorous based ligands were investigated. They were later applied as catalysts for the homopolymerization of ethylene, cyclic olefins (norbornene, dicyclopentadiene and norbornene derivatives) and 1,3-butadiene, and the copolymerization of ethylene with various cyclic olefins. Depending on the employed catalyst and the polymerization conditions, we obtained oligomers or high-polymers. All the products were carefully characterized with different techniques, in order to get more information on the properties of the obtained (co)polymers as well as on the polymerization mechanism. Norbornene and dicyclopentadiene oligomers were mainly obtained from titanium and chromium catalysts, activated by Et2AlCl and methylalumoxane (MAO), respectively, while cyclic olefin copolymers were obtained from the copolymerization of ethylene with cyclic olefins promoted by vanadium based catalysts. In addition, we demonstrated that some vanadium and chromium complexes, in combination with MAO, were active in the polymerization of 1,3-butadiene, affording poly(1,3-butadiene) with different microstructure (cis-1,4, trans-1,4 or 1,2) and stereospecificity (i.e., iso- or syndiotactic polymers), depending on the type of ligand. This study allowed to understand the correlations between the catalyst’s features and the polymerization outcome in terms of activity, regio- and stereoselectivity. Moreover, particular emphasis has been devoted to the study of the catalyst stability over the polymerization time and temperature. At the same time, particular interest has been developed toward the postpolymerization functionalization, as a strategy to modify some polymer properties (e.g., solubility and processability) and thus to obtain polymers hardly obtainable by direct (co)polymerization with polar (co)monomers. This PhD dissertation reports the results achieved during the three-year research activity, together with the main difficulties encountered and the actions put in place trying to overcome them. Advisors/Committee Members: co-supervisor: G. Leone, supervisor: E. Gallo, coordinatore: E. Licandro, GALLO, EMMA, GALLO, EMMA, LICANDRO, EMANUELA.

Subjects/Keywords: catalysis; organometallic complexes; polymerization; olefins; cyclic olefins; cyclic olefin copolymers; functionalization; polymer chemistry; Settore CHIM/05 - Scienza e Tecnologia dei Materiali Polimerici

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

APA (6^th Edition):

Zanchin, G. (2019). INSERTION (CO)POLYMERIZATION OF OLEFINS CATALYZED BY FIRST ROW TRANSITION METAL COMPLEXES. (Thesis). Università degli Studi di Milano. Retrieved from http://hdl.handle.net/2434/611884

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):

Zanchin, G.. “INSERTION (CO)POLYMERIZATION OF OLEFINS CATALYZED BY FIRST ROW TRANSITION METAL COMPLEXES.” 2019. Thesis, Università degli Studi di Milano. Accessed January 15, 2021. http://hdl.handle.net/2434/611884.

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

MLA Handbook (7^th Edition):

Zanchin, G.. “INSERTION (CO)POLYMERIZATION OF OLEFINS CATALYZED BY FIRST ROW TRANSITION METAL COMPLEXES.” 2019. Web. 15 Jan 2021.

Vancouver:

Zanchin G. INSERTION (CO)POLYMERIZATION OF OLEFINS CATALYZED BY FIRST ROW TRANSITION METAL COMPLEXES. [Internet] [Thesis]. Università degli Studi di Milano; 2019. [cited 2021 Jan 15]. Available from: http://hdl.handle.net/2434/611884.

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

Council of Science Editors:

Zanchin G. INSERTION (CO)POLYMERIZATION OF OLEFINS CATALYZED BY FIRST ROW TRANSITION METAL COMPLEXES. [Thesis]. Università degli Studi di Milano; 2019. Available from: http://hdl.handle.net/2434/611884

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

22. G. Macetti. TOPOLOGICAL DESCRIPTORS ENABLING NOVEL DISSECTIONS OF ELECTRON POSITION AND SPIN PROPERTIES IN COMPLEX MOLECULAR SYSTEMS.

Degree: 2019, Università degli Studi di Milano

URL: http://hdl.handle.net/2434/615357

► Macroscopic and microscopic properties of molecular and solid-state systems are intimately related to the their electronic structure. The electron position and spin densities, which represent… (more)

▼ Macroscopic and microscopic properties of molecular and solid-state systems are intimately related to the their electronic structure. The electron position and spin densities, which represent the probability distributions to find all or unpaired electrons in the space, contain information concerning several chemical-relevant properties, such as the chemical bonding and the magnetic behaviour. Understanding the fine atomic-level mechanism behind these properties is a key step to design chemical modifications to properly tune and develop materials or molecules with specific features. Topological descriptors can be used to extract information from these electron distributions. In this work, novel applications of the source function descriptor have been developed to gain further insights on the electron and spin density-related properties. These developments, together with other topological descriptors, were used to get further insights on relevant chemical systems. Firstly, the source function reconstruction was enlarged to a multi-dimensional grid of points with a particular focus on the two-dimensional maps. This analysis allows to see the ability of chosen subsets of atoms to reconstruct the density in the selected area within a cause-effect relationship and to rationalise the chemical or magnetic behaviours. The source function partial reconstructed maps depict if in a molecular region the atomic contributions are important, modest or negligible. Besides, they may also be useful for a proper selection of the reference points and for a full understanding of the source function percentages analysis. In fact, the choice of the reference point where to reconstruct the studied density is neither easy nor objective for non-standard situations, such as for the spin density. This novel application was applied to the study of the spin density on a couple of azido Cu complexes. The source function partial reconstructed maps allow to unravel the different role played by the paramagnetic centre Cu and the ligand atoms and to explain the spin transmission mechanism at a molecular level. Moreover, they enable to highlight the nature of the spin density differences between the two complexes and among adopted computational approaches. DFT functionals tend to over-delocalise the spin density towards the ligand atoms introducing a biased spin-polarization mechanism between the Cu and the ligand atoms. The same descriptor was then applied to the study of the hydrogen bonds in the DNA base pairs. The source function reveals the delocalised nature of these interactions, highlighting that distant groups and rings have non-negligible effects on the reconstruction of the electron density in the intermolecular region. Besides, the analysis demonstrates that the purine and pyrimidine bases equally contribute to the reconstruction of the electron density at the hydrogen bond critical points. The source function also reveals that subtle variations of the atomic source contributions occur when the pairs are ionized,… Advisors/Committee Members: Tutor: L. Lo Presti, C. Gatti, coordinatore: E. Licandro, LO PRESTI, LEONARDO, LICANDRO, EMANUELA.

Subjects/Keywords: electron density; spin density; topological descriptors; source function; quantum theory of atoms in molecules; azido complexes; intermolecular interactions; hydrogen bonds; DNA base pairs; full population matrix; antimalarial drugs; Settore CHIM/02 - Chimica Fisica

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

APA (6^th Edition):

Macetti, G. (2019). TOPOLOGICAL DESCRIPTORS ENABLING NOVEL DISSECTIONS OF ELECTRON POSITION AND SPIN PROPERTIES IN COMPLEX MOLECULAR SYSTEMS. (Thesis). Università degli Studi di Milano. Retrieved from http://hdl.handle.net/2434/615357

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):

Macetti, G.. “TOPOLOGICAL DESCRIPTORS ENABLING NOVEL DISSECTIONS OF ELECTRON POSITION AND SPIN PROPERTIES IN COMPLEX MOLECULAR SYSTEMS.” 2019. Thesis, Università degli Studi di Milano. Accessed January 15, 2021. http://hdl.handle.net/2434/615357.

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

MLA Handbook (7^th Edition):

Macetti, G.. “TOPOLOGICAL DESCRIPTORS ENABLING NOVEL DISSECTIONS OF ELECTRON POSITION AND SPIN PROPERTIES IN COMPLEX MOLECULAR SYSTEMS.” 2019. Web. 15 Jan 2021.

Vancouver:

Macetti G. TOPOLOGICAL DESCRIPTORS ENABLING NOVEL DISSECTIONS OF ELECTRON POSITION AND SPIN PROPERTIES IN COMPLEX MOLECULAR SYSTEMS. [Internet] [Thesis]. Università degli Studi di Milano; 2019. [cited 2021 Jan 15]. Available from: http://hdl.handle.net/2434/615357.

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

Council of Science Editors:

Macetti G. TOPOLOGICAL DESCRIPTORS ENABLING NOVEL DISSECTIONS OF ELECTRON POSITION AND SPIN PROPERTIES IN COMPLEX MOLECULAR SYSTEMS. [Thesis]. Università degli Studi di Milano; 2019. Available from: http://hdl.handle.net/2434/615357

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

23. M. Magni. COPPER AND RUTHENIUM COMPLEXES IN SENSITIZED SOLAR CELLS AND OPTOELECTRONICS.

Degree: 2015, Università degli Studi di Milano

URL: http://hdl.handle.net/2434/333099

► In perfect harmony with the "Year of Light (IYL 2015)", the thesis has been entirely centered on the concept of Light involving the development of… (more)

▼ In perfect harmony with the "Year of Light (IYL 2015)", the thesis has been entirely centered on the concept of Light involving the development of transition metal complexes for both the conversion of light into electric energy through dye-sensitized solar cells and, conversely, the production of light starting from electricity by fabrication of electroluminescent devices. The main part of the thesis has been devoted to the sunlight-to-electricity conversion, a target that is well contextualized within the global commitment for the progressive increase of the percentage of electric energy produced by renewable resources. In this context dye-sensitized solar cells, DSSCs, are promising devices alternative to the well established technology of silicon photovoltaics for energy production from the abundant solar light. DSSCs are devices able to harvest solar light and convert it into electricity employing a sensitizer (adsorbed on a semiconductor) and a redox couple properly chosen and combined. The project have concerned the design, synthesis and characterization of both sensitizers and redox mediators constituted by ruthenium and copper-based complexes respectively, together with their final assembly into laboratory-type DSSCs to evaluate their performance. In this way an all-round study has been carried out, from molecules on paper to test benches, passing through laboratory counters. The second, minor part, of the thesis has been focused on the diametrically opposed task, the generation of light. In this context some luminescent heteroleptic complexes based on the cheap and quite abundant copper element have been proposed. The final aim has been the synthesis of efficient luminophores for fabrication of devices able to generate light applying an electric potential across two electrodes such as in organic light-emitting diodes, OLEDs, or in analogue light-emitting electrochemical cells, LECs. The light production in LED-type devices is very efficient especially compared with other traditional artificial light sources like incandescent or fluorescent lamps, and so in line with the international policy of reducing energy consumption. In conclusion the thesis project can be schematically depicted as a circular pathway that joints together two opposite but strictly interconnected concepts (i.e. light and electricity) mutually corresponding to the task and the mean, the start and the end. Advisors/Committee Members: tutor: D. M. Roberto, P. R. Mussini, C. Dragonetti, coordinatore: E. Licandro, ROBERTO, DOMINIQUE MARIE, LICANDRO, EMANUELA.

Subjects/Keywords: dye-sensitized solar cells; DSSCs; redox mediators; electron shuttles; iodine-free electrolytes; sensitizers; dyes; tetrazole; copper complexes; ruthenium complexes; luminescence; heteroleptic copper complexes; luminophores; OLED; LEC; Settore CHIM/02 - Chimica Fisica; Settore CHIM/03 - Chimica Generale e Inorganica

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

APA (6^th Edition):

Magni, M. (2015). COPPER AND RUTHENIUM COMPLEXES IN SENSITIZED SOLAR CELLS AND OPTOELECTRONICS. (Thesis). Università degli Studi di Milano. Retrieved from http://hdl.handle.net/2434/333099

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):

Magni, M.. “COPPER AND RUTHENIUM COMPLEXES IN SENSITIZED SOLAR CELLS AND OPTOELECTRONICS.” 2015. Thesis, Università degli Studi di Milano. Accessed January 15, 2021. http://hdl.handle.net/2434/333099.

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

MLA Handbook (7^th Edition):

Magni, M.. “COPPER AND RUTHENIUM COMPLEXES IN SENSITIZED SOLAR CELLS AND OPTOELECTRONICS.” 2015. Web. 15 Jan 2021.

Vancouver:

Magni M. COPPER AND RUTHENIUM COMPLEXES IN SENSITIZED SOLAR CELLS AND OPTOELECTRONICS. [Internet] [Thesis]. Università degli Studi di Milano; 2015. [cited 2021 Jan 15]. Available from: http://hdl.handle.net/2434/333099.

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

Council of Science Editors:

Magni M. COPPER AND RUTHENIUM COMPLEXES IN SENSITIZED SOLAR CELLS AND OPTOELECTRONICS. [Thesis]. Università degli Studi di Milano; 2015. Available from: http://hdl.handle.net/2434/333099

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

24. X. Bai. (CYCLOPENTADIENONE)IRON COMPLEXES IN REACTIONS INVOLVING HYDROGEN TRANSFER.

Degree: 2020, Università degli Studi di Milano

URL: http://hdl.handle.net/2434/695447

► The PhD project focused on the synthesis and catalytic applications of (cyclopentadienone)iron complexes in reactions involving hydrogen transfer. The manuscript is divided into five chapters,… (more)

Subjects/Keywords: Iron catalysis; (cyclopentadienone)iron complexes; hydrogen transfer; organic synthesis; homogeneous catalysis; Settore CHIM/06 - Chimica Organica

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

APA (6^th Edition):

Bai, X. (2020). (CYCLOPENTADIENONE)IRON COMPLEXES IN REACTIONS INVOLVING HYDROGEN TRANSFER. (Thesis). Università degli Studi di Milano. Retrieved from http://hdl.handle.net/2434/695447

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):

Bai, X.. “(CYCLOPENTADIENONE)IRON COMPLEXES IN REACTIONS INVOLVING HYDROGEN TRANSFER.” 2020. Thesis, Università degli Studi di Milano. Accessed January 15, 2021. http://hdl.handle.net/2434/695447.

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

MLA Handbook (7^th Edition):

Bai, X.. “(CYCLOPENTADIENONE)IRON COMPLEXES IN REACTIONS INVOLVING HYDROGEN TRANSFER.” 2020. Web. 15 Jan 2021.

Vancouver:

Bai X. (CYCLOPENTADIENONE)IRON COMPLEXES IN REACTIONS INVOLVING HYDROGEN TRANSFER. [Internet] [Thesis]. Università degli Studi di Milano; 2020. [cited 2021 Jan 15]. Available from: http://hdl.handle.net/2434/695447.

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

Council of Science Editors:

Bai X. (CYCLOPENTADIENONE)IRON COMPLEXES IN REACTIONS INVOLVING HYDROGEN TRANSFER. [Thesis]. Università degli Studi di Milano; 2020. Available from: http://hdl.handle.net/2434/695447

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

25. V. Pifferi. ADVANCED MATERIALS FOR ELECTRODE MODIFICATION IN TRACE ELECTROANALYSIS.

Degree: 2014, Università degli Studi di Milano

URL: http://hdl.handle.net/2434/229250

► Trace analysis [1] (i.e. the analysis of analytes in concentration low enough to cause difficulty, generally under 1 ppm) albeit very challenging, in the last… (more)

▼ Trace analysis [1] (i.e. the analysis of analytes in concentration low enough to cause difficulty, generally under 1 ppm) albeit very challenging, in the last years has shown a tremendous growth, prompted by the urgent need of many International Organizations (US Environmental Protection Agency EPA, U.S. Food and Drug Administration FDA, European Food Safety Authority EFSA, World Health Organization WHO) looking for new analytical techniques for the detection of different molecules in different and increasingly more complex matrixes. Trace analysis is therefore a basic and fundamental technique in many scientific and technological areas, from the environmental monitoring, the food safety and the clinical diagnosis to the national security and the forensic investigation. The determination of trace analytes requires reliable and robust analytical methods characterized by high level of sensitivity, precision, accuracy, selectivity and specificity. Among different analytical techniques suitable for this purpose, such as mass spectrometry, which is characterized by high accuracy and sensitivity and low limits of detection, electroanalytical techniques and particularly those based on pulsed voltammetry, seem to be a promising independent alternative in terms of very high precision, accuracy and sensitivity, simplicity of use, portability, easy automation and possibility of on-line and on-site monitoring without sample pre-treatments and low costs. These methods are no more confined to the detection of inorganic species and have been already and successfully employed for the determination of organic compounds and environmental carcinogens [2, 3, 4], as the Jirí Barek UNESCO Laboratory of Environmental Electrochemistry and the Trace Element Satellite Centre haves amply demonstrated in the last decades. In this context, two quite recent technological developments have enhanced the chances of progress and growth of electroanalitycal methodologies for trace analysis: • the screen-printing microfabrication technology [5, 6], which offers the possibility of large-scale mass production of extremely inexpensive, disposable and reproducible electrochemical sensors increasing the potentialities of the voltammetric techniques, since it allows to work with small amounts of samples, considerably reducing the analytical costs and facilitating on-line and on-site monitoring; • the use of nanosized and/or nanostructured materials sometimes combined with the use of polymeric materials for the modification of electrodes, with the aim of increasing the affinity for the analyte, increasing sensitivity, lowering the limits of detection and minimizing or completely avoiding interferences. This PhD thesis has sought to provide a contribution in this framework, trying to enhance the technological potentialities of electroanalytical methodologies in the field of inorganic and organic trace analysis, with the use of screen-printed electrodes and electrodes modified by nanomaterials and/or polymeric membranes. SCREEN-PRINTED electrodes … Advisors/Committee Members: tutor: L. Falciola, coordinatore: E. Licandro, FALCIOLA, LUIGI, LICANDRO, EMANUELA.

Subjects/Keywords: modified electrodes; screen-printed electrodes; nanomaterials; conducting polymers; electroanalysis; advanced materials; pollutants; Settore CHIM/02 - Chimica Fisica

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

APA (6^th Edition):

Pifferi, V. (2014). ADVANCED MATERIALS FOR ELECTRODE MODIFICATION IN TRACE ELECTROANALYSIS. (Thesis). Università degli Studi di Milano. Retrieved from http://hdl.handle.net/2434/229250

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):

Pifferi, V.. “ADVANCED MATERIALS FOR ELECTRODE MODIFICATION IN TRACE ELECTROANALYSIS.” 2014. Thesis, Università degli Studi di Milano. Accessed January 15, 2021. http://hdl.handle.net/2434/229250.

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

MLA Handbook (7^th Edition):

Pifferi, V.. “ADVANCED MATERIALS FOR ELECTRODE MODIFICATION IN TRACE ELECTROANALYSIS.” 2014. Web. 15 Jan 2021.

Vancouver:

Pifferi V. ADVANCED MATERIALS FOR ELECTRODE MODIFICATION IN TRACE ELECTROANALYSIS. [Internet] [Thesis]. Università degli Studi di Milano; 2014. [cited 2021 Jan 15]. Available from: http://hdl.handle.net/2434/229250.

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

Council of Science Editors:

Pifferi V. ADVANCED MATERIALS FOR ELECTRODE MODIFICATION IN TRACE ELECTROANALYSIS. [Thesis]. Università degli Studi di Milano; 2014. Available from: http://hdl.handle.net/2434/229250

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

26. F. Doro. COMPUTATIONAL MODELLING OF BIOMOLECULAR SYSTEMS: APPLICATIONS TO THE STUDY OF MOLECULAR RECOGNITION PROCESSES.

Degree: 2014, Università degli Studi di Milano

URL: http://hdl.handle.net/2434/229385

► In this thesis a broad range of computational modelling techniques has been used to study biomolecular systems. In particular two main topics have been addressed:… (more)

Subjects/Keywords: Settore CHIM/06 - Chimica Organica

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APA (6^th Edition):

Doro, F. (2014). COMPUTATIONAL MODELLING OF BIOMOLECULAR SYSTEMS: APPLICATIONS TO THE STUDY OF MOLECULAR RECOGNITION PROCESSES. (Thesis). Università degli Studi di Milano. Retrieved from http://hdl.handle.net/2434/229385

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):

Doro, F.. “COMPUTATIONAL MODELLING OF BIOMOLECULAR SYSTEMS: APPLICATIONS TO THE STUDY OF MOLECULAR RECOGNITION PROCESSES.” 2014. Thesis, Università degli Studi di Milano. Accessed January 15, 2021. http://hdl.handle.net/2434/229385.

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

MLA Handbook (7^th Edition):

Doro, F.. “COMPUTATIONAL MODELLING OF BIOMOLECULAR SYSTEMS: APPLICATIONS TO THE STUDY OF MOLECULAR RECOGNITION PROCESSES.” 2014. Web. 15 Jan 2021.

Vancouver:

Doro F. COMPUTATIONAL MODELLING OF BIOMOLECULAR SYSTEMS: APPLICATIONS TO THE STUDY OF MOLECULAR RECOGNITION PROCESSES. [Internet] [Thesis]. Università degli Studi di Milano; 2014. [cited 2021 Jan 15]. Available from: http://hdl.handle.net/2434/229385.

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

Council of Science Editors:

Doro F. COMPUTATIONAL MODELLING OF BIOMOLECULAR SYSTEMS: APPLICATIONS TO THE STUDY OF MOLECULAR RECOGNITION PROCESSES. [Thesis]. Università degli Studi di Milano; 2014. Available from: http://hdl.handle.net/2434/229385

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

27. M. Mingozzi. SYNTHESIS AND BIOLOGICAL EVALUATION OF POTENT INTEGRIN LIGANDS CONTAINING A DIKETOPIPERAZINE SCAFFOLD, AND OF THEIR DUAL-ACTION CONJUGATES.

Degree: 2014, Università degli Studi di Milano

URL: http://hdl.handle.net/2434/229387

► A library of six new bifunctional 2,5-diketopiperazine scaffolds (DKP-4-7, DKP-f4, DKP-f6) was prepared, in addition to the previously reported scaffolds DKP-1-3 and DKP-f2-f3. All the… (more)

▼ A library of six new bifunctional 2,5-diketopiperazine scaffolds (DKP-4-7, DKP-f4, DKP-f6) was prepared, in addition to the previously reported scaffolds DKP-1-3 and DKP-f2-f3. All the DKP scaffolds feature one carboxylic acid functionality and one protected amino group (DKP-4-7) or two protected amino groups (DKP-f4, DKP-f6). Moreover, the DKP scaffolds differ from each other for the substitution at the intracyclic nitrogen atoms (N-1, N-4), as they are either mono (DKP-4, DKP-6, DKP-f4, DKP-f6) or bis-benzylated (DKP-5, DKP-7). A different synthetic strategy, with respect to the one already reported, was devised: the key step was the formation of azido-dipeptide derivatives. Dibenzylated diketopiperazines DKP-5, and DKP-7 were easily accessed by benzylation of mono-substituted advanced intermediates. The six new scaffolds were used as templates for the synthesis of cyclic integrin ligands containing the RGD-recognition sequences. Ligands c[DKP-4-7-RGD] were tested for their ability to inhibit biotinylated vitronectin binding to the isolated αvβ3 and αvβ5 integrin receptors. All of the ligands displayed low nanomolar affinity for αVβ3 integrin and nanomolar affinity for αVβ5 integrin. The conformational preferences of ligands c[DKP-4-7-RGD] were investigated by NMR spectroscopy in water, detecting H-bonds and long-range NOE contacts. In addition, three-dimensional structures satisfying long-range NOE contacts were generated by restrained MC/SD simulations. These high affinity ligands display well-defined preferred conformations featuring intramolecular hydrogen-bonded turn motifs and an extended arrangement of the RGD sequence [Cβ(Asp)-Cβ(Arg) average distance ca. 9 Å]. Docking studies were performed: the highest affinity ligands produced top-ranked poses conserving all the important interactions of the X-ray complex. Besides the well-known RGD motif, it was proposed that also the isoAsp-Gly-Arg (isoDGR) tripeptide is involved in integrin recognition. In fact, the isoDGR sequence can mimic RGD and interact with RGD binding site of integrins in an inverted orientation, maintaining all the typical electrostatic-clamp interactions of the RGD motif . Hence, two constrained peptides (c[DKP-2-isoDGR] and c[DKP-3-isoDGR]) containing the isoDGR motif and DKP-2 / DKP-3 diketopiperazine scaffolds were prepared, combining solid-phase and solution-phase synthesis. Very promising results were obtained for compounds c[DKP-2-isoDGR] and c[DKP-3-isoDGR], which displayed the ability to inhibit biotinylated vitronectin binding to the αvβ3 receptor, with IC50 values in the low nanomolar range. According to conformational and docking studies, the recognition sequence of compound c[DKP-2-3-isoDGR] can fit into the RGD-binding pocket of αvβ3 integrin, establishing the electrostatic clamp as well as additional key-interactions. Since αv integrins, which can be internalized by cells, are involved in tumor angiogenesis and are overexpressed on the surface of many cancer cells, integrin ligands can be usefully employed as tumor-homing… Advisors/Committee Members: tutor: C. Gennari, co-tutor: U. Piarulli, coordinatore: E. Licandro, GENNARI, CESARE MARIO ARTURO, LICANDRO, EMANUELA.

Subjects/Keywords: Settore CHIM/06 - Chimica Organica

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APA (6^th Edition):

Mingozzi, M. (2014). SYNTHESIS AND BIOLOGICAL EVALUATION OF POTENT INTEGRIN LIGANDS CONTAINING A DIKETOPIPERAZINE SCAFFOLD, AND OF THEIR DUAL-ACTION CONJUGATES. (Thesis). Università degli Studi di Milano. Retrieved from http://hdl.handle.net/2434/229387

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):

Mingozzi, M.. “SYNTHESIS AND BIOLOGICAL EVALUATION OF POTENT INTEGRIN LIGANDS CONTAINING A DIKETOPIPERAZINE SCAFFOLD, AND OF THEIR DUAL-ACTION CONJUGATES.” 2014. Thesis, Università degli Studi di Milano. Accessed January 15, 2021. http://hdl.handle.net/2434/229387.

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

MLA Handbook (7^th Edition):

Mingozzi, M.. “SYNTHESIS AND BIOLOGICAL EVALUATION OF POTENT INTEGRIN LIGANDS CONTAINING A DIKETOPIPERAZINE SCAFFOLD, AND OF THEIR DUAL-ACTION CONJUGATES.” 2014. Web. 15 Jan 2021.

Vancouver:

Mingozzi M. SYNTHESIS AND BIOLOGICAL EVALUATION OF POTENT INTEGRIN LIGANDS CONTAINING A DIKETOPIPERAZINE SCAFFOLD, AND OF THEIR DUAL-ACTION CONJUGATES. [Internet] [Thesis]. Università degli Studi di Milano; 2014. [cited 2021 Jan 15]. Available from: http://hdl.handle.net/2434/229387.

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

Council of Science Editors:

Mingozzi M. SYNTHESIS AND BIOLOGICAL EVALUATION OF POTENT INTEGRIN LIGANDS CONTAINING A DIKETOPIPERAZINE SCAFFOLD, AND OF THEIR DUAL-ACTION CONJUGATES. [Thesis]. Università degli Studi di Milano; 2014. Available from: http://hdl.handle.net/2434/229387

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

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