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You searched for subject:(halide anions). Showing records 1 – 3 of 3 total matches.

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The Ohio State University

1. Coons, Marc P. L. Solvent Effects for Vertical Ionization Processes in Liquid Water and at the Liquid-Vapor Interface.

Degree: PhD, Chemistry, 2017, The Ohio State University

Liquid microjet photoelectron spectroscopy is a state-of-the-art experimental technique that provides avenues for investigating ultrafast charge and energy transfer processes in liquid water and aqueous solutions. The emphasis of this work is placed on making contact with recent liquid microjet experiments of hydrated electrons, e-(aq), in liquid water and at the liquid-vapor interface from a computational perspective. Since its discovery nearly 55 years ago, e-(aq) has attracted significant attention from both experimental and theoretical communities due to its crucial role in radiation chemistry and its relatively elusive structure in liquid water at ambient conditions. Historically, the primary observable of hydrated electrons has been a well-characterized optical absorption spectrum, but with the advent of liquid microject spectroscopy, this has shifted to measurements of its relative binding energy below vacuum level. Some experiments utilizing this methodology have been interpreted to suggest that e-(aq) at the liquid-vapor interface is energetically dissimilar than in liquid water, and that, unlike the more strongly bound species in liquid, it can potentially undergo destructive reactions with solvated DNA molecules.A variety of computational strategies are employed to demonstrate that the spectroscopic properties of hydrated electrons in liquid water are actually quite similar to the interfacial species. To that end, mixed quantum-classical molecular dynamics simulations are performed where e-(aq) in liquid water and at the interface is described by two different one-electron pseudopotentials. These simulations suggest that the presence of e-(aq) at a liquid-vapor interface is fleeting at ambient conditions, and to experimentally distinguish it from the bulk species using standard spectroscopic techniques would be challenging. Non-equilibrium polarizable continuum models (PCMs), in conjunction with MP2 and DFT methods, are then employed to compute vertical ionization energies in liquid water. However, computing these quantities in anisotropic environments, such as at an interface, is not possible with traditional PCMs. Therefore, a novel methodology is presented for computing vertical ionization energies at a liquid-vapor interface that has developed to incorporate non-equilibrium solvent polarization effects for molecules immersed in arbitrary dielectric environments. This method is applied to e-(aq), alkali metal cations, and halide anions in liquid water, for which vertical ionization energies have been measured, and also to predict these quantities at the interface where some liquid microjet measurements do not yet exist. Advisors/Committee Members: Herbert, John (Advisor).

Subjects/Keywords: Chemistry; Physical Chemistry; hydrated electrons; alkali metal cations; halide anions; vertical electron binding energy; vertical ionization potential; continuum solvation models; DFT; MP2; mixed quantum-classical simulations; multigrid method

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

APA (6th Edition):

Coons, M. P. L. (2017). Solvent Effects for Vertical Ionization Processes in Liquid Water and at the Liquid-Vapor Interface. (Doctoral Dissertation). The Ohio State University. Retrieved from http://rave.ohiolink.edu/etdc/view?acc_num=osu1503014629752161

Chicago Manual of Style (16th Edition):

Coons, Marc P L. “Solvent Effects for Vertical Ionization Processes in Liquid Water and at the Liquid-Vapor Interface.” 2017. Doctoral Dissertation, The Ohio State University. Accessed October 23, 2019. http://rave.ohiolink.edu/etdc/view?acc_num=osu1503014629752161.

MLA Handbook (7th Edition):

Coons, Marc P L. “Solvent Effects for Vertical Ionization Processes in Liquid Water and at the Liquid-Vapor Interface.” 2017. Web. 23 Oct 2019.

Vancouver:

Coons MPL. Solvent Effects for Vertical Ionization Processes in Liquid Water and at the Liquid-Vapor Interface. [Internet] [Doctoral dissertation]. The Ohio State University; 2017. [cited 2019 Oct 23]. Available from: http://rave.ohiolink.edu/etdc/view?acc_num=osu1503014629752161.

Council of Science Editors:

Coons MPL. Solvent Effects for Vertical Ionization Processes in Liquid Water and at the Liquid-Vapor Interface. [Doctoral Dissertation]. The Ohio State University; 2017. Available from: http://rave.ohiolink.edu/etdc/view?acc_num=osu1503014629752161

2. Thiery, Guillaume, Jean, Gregoire. Synthèse et étude de l'activité catalytique de nouveaux complexes cationiques bien définis à base de gallium(I) et d'indium(I), évaluation de divers sels à l'anion faiblement coordinant en tant qu’abstracteurs d'halogénures. : Synthesis and study of the catalytic activity of new well-defined gallium(I) and indium(I)-based cationic complexes, evaluation of diverse weakly coordinating anion-containing salts as halide abstractors.

Degree: Docteur es, Chimie, 2016, Paris Saclay

Le premier projet de ce travail de doctorat a consisté à étudier l’activité catalytique de complexes à base de gallium(I), pour continuer à rechercher des alternatives aux catalyseurs à base de métaux nobles, plus communs, mais réputés coûteux et/ou toxiques. Le savoir-faire de l’équipe en catalyse par des complexes de gallium(III) a pu être réinvesti dans l’étude de ce bas degré d’oxydation du gallium, rarement étudié dans la littérature scientifique, dans l’espoir de détecter des réactivités et/ou sélectivités différentes d’avec des complexes de gallium(III). Ainsi, le complexe cationique bien défini de gallium(I) [Ga(PhF)2][Al(OC(CF3)3)4] a été employé dans une large gamme de réactions dans lesquelles les catalyseurs à base de gallium(III) avaient déjà fait leurs preuves, telles que l’hydroarylation d’arénynes, la réaction de Friedel-Crafts ou encore l’hydrogénation d’alcènes par transfert, pour laquelle une réactivité supérieure à celle des complexes usuellement utilisés au sein de l’équipe a été observée. Un analogue à base d’indium(I), [In(PhF)2][Al(OC(CF3)3)4], a également été étudié dans ces réactions, sans succès. En revanche, il s’est avéré efficace dans le cadre de réactions d’hydroamination d’aminoalcènes.En parallèle a été conduit un projet basé sur l’étude en tant qu’abstracteurs d’halogénures de complexes de divers métaux (argent, lithium, potassium, thallium(I)) comportant l’anion perfluoré, très volumineux et très faiblement coordinant [Al(OC(CF3)3)4]-. Dans le cadre de l’activation de pré-catalyseurs à base d’or(I), de gallium(III) ou d’indium(III) par abstraction d’halogénures, les sels d’argent sont les plus communément employés dans la littérature. Cependant, ces sels d’argents ne sont pas innocents en termes de réactivité. Par ailleurs, si les cations métalliques des sels employés en abstraction d’halogénures font l’objet d’un nombre raisonnable d’études dans la littérature, ce n’est pas autant le cas des anions qui leur sont associés : notre étude s’oriente selon ces deux problématiques. Il s’est avéré que les propriétés très faiblement coordinantes de l’anion [Al(OC(CF3)3)4]- ont mené à des réactivités et sélectivités différentes de celles obtenues avec l’emploi de sels plus usuels, AgSbF6 plus particulièrement, dans le cadre de réaction classiquement catalysées par l’or(I) ou le gallium(III) et déjà étudiées dans le premier projet de ce travail de thèse. Les complexes à base de gallium(I) et d’indium(I) impliqués dans le premier projet ont également été, succinctement, étudiés dans ce projet parallèle.

In the main project of this thesis work, the catalytic activity of gallium(I)-based complexes was explored. The aim was to keep on looking for alternatives to noble metals-based, more common catalysts, which have a reputation for being expensive and/or toxic. The know-how developed in the team on gallium(III)-based catalysis was reinvested into the study of this low oxidation degree of gallium, only scarcely studied in the literature. It was hoped to then detect different reactivity and/or…

Advisors/Committee Members: Gandon, Vincent (thesis director).

Subjects/Keywords: Gallium(I); Catalyse; Abstraction d'halogénures; Anion faiblement coordinant; Or(I); Indium(I); Gallium(I); Catalysis; Halide abstraction; Weakly Coordinating Anions; Gold(I); Indium(I)

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

APA (6th Edition):

Thiery, Guillaume, Jean, G. (2016). Synthèse et étude de l'activité catalytique de nouveaux complexes cationiques bien définis à base de gallium(I) et d'indium(I), évaluation de divers sels à l'anion faiblement coordinant en tant qu’abstracteurs d'halogénures. : Synthesis and study of the catalytic activity of new well-defined gallium(I) and indium(I)-based cationic complexes, evaluation of diverse weakly coordinating anion-containing salts as halide abstractors. (Doctoral Dissertation). Paris Saclay. Retrieved from http://www.theses.fr/2016SACLS414

Chicago Manual of Style (16th Edition):

Thiery, Guillaume, Jean, Gregoire. “Synthèse et étude de l'activité catalytique de nouveaux complexes cationiques bien définis à base de gallium(I) et d'indium(I), évaluation de divers sels à l'anion faiblement coordinant en tant qu’abstracteurs d'halogénures. : Synthesis and study of the catalytic activity of new well-defined gallium(I) and indium(I)-based cationic complexes, evaluation of diverse weakly coordinating anion-containing salts as halide abstractors.” 2016. Doctoral Dissertation, Paris Saclay. Accessed October 23, 2019. http://www.theses.fr/2016SACLS414.

MLA Handbook (7th Edition):

Thiery, Guillaume, Jean, Gregoire. “Synthèse et étude de l'activité catalytique de nouveaux complexes cationiques bien définis à base de gallium(I) et d'indium(I), évaluation de divers sels à l'anion faiblement coordinant en tant qu’abstracteurs d'halogénures. : Synthesis and study of the catalytic activity of new well-defined gallium(I) and indium(I)-based cationic complexes, evaluation of diverse weakly coordinating anion-containing salts as halide abstractors.” 2016. Web. 23 Oct 2019.

Vancouver:

Thiery, Guillaume, Jean G. Synthèse et étude de l'activité catalytique de nouveaux complexes cationiques bien définis à base de gallium(I) et d'indium(I), évaluation de divers sels à l'anion faiblement coordinant en tant qu’abstracteurs d'halogénures. : Synthesis and study of the catalytic activity of new well-defined gallium(I) and indium(I)-based cationic complexes, evaluation of diverse weakly coordinating anion-containing salts as halide abstractors. [Internet] [Doctoral dissertation]. Paris Saclay; 2016. [cited 2019 Oct 23]. Available from: http://www.theses.fr/2016SACLS414.

Council of Science Editors:

Thiery, Guillaume, Jean G. Synthèse et étude de l'activité catalytique de nouveaux complexes cationiques bien définis à base de gallium(I) et d'indium(I), évaluation de divers sels à l'anion faiblement coordinant en tant qu’abstracteurs d'halogénures. : Synthesis and study of the catalytic activity of new well-defined gallium(I) and indium(I)-based cationic complexes, evaluation of diverse weakly coordinating anion-containing salts as halide abstractors. [Doctoral Dissertation]. Paris Saclay; 2016. Available from: http://www.theses.fr/2016SACLS414

3. Juarez, Beatriz H. The role of halogens in the synthesis of semiconductor nanocrystals.

Degree: 2018, Walter de Gruyter GmbH

Subjects/Keywords: Carbon Nanotubes-Semiconductor Nanocrystals Composites; Chlorine Solvents; Electrochemistry of Nanocrystals; Halide Anions; Hybrid Systems; NMR Ligand Sphere Characterization; Semiconductor Nanocrystals; Shape Transformation; XPS Studies; Química

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

APA (6th Edition):

Juarez, B. H. (2018). The role of halogens in the synthesis of semiconductor nanocrystals. (Thesis). Walter de Gruyter GmbH. Retrieved from http://hdl.handle.net/10486/672964

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

Chicago Manual of Style (16th Edition):

Juarez, Beatriz H. “The role of halogens in the synthesis of semiconductor nanocrystals.” 2018. Thesis, Walter de Gruyter GmbH. Accessed October 23, 2019. http://hdl.handle.net/10486/672964.

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

MLA Handbook (7th Edition):

Juarez, Beatriz H. “The role of halogens in the synthesis of semiconductor nanocrystals.” 2018. Web. 23 Oct 2019.

Vancouver:

Juarez BH. The role of halogens in the synthesis of semiconductor nanocrystals. [Internet] [Thesis]. Walter de Gruyter GmbH; 2018. [cited 2019 Oct 23]. Available from: http://hdl.handle.net/10486/672964.

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

Council of Science Editors:

Juarez BH. The role of halogens in the synthesis of semiconductor nanocrystals. [Thesis]. Walter de Gruyter GmbH; 2018. Available from: http://hdl.handle.net/10486/672964

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

.