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[hal-03102204] On the spin-state dependence of redox potentials of spin crossover complexes

(12/03/2021)  
Resistance switching properties of nanoscale junctions of spin crossover molecules have received recently much interest. In many cases, this property has been traced back to the variation of molecular orbital energies upon spin transition. However, one can also expect a substantial reorganization of the molecular structure due to charge localization, which calls for a better understanding of the relationship between the redox potential and the spin state of the molecule. To investigate this issue, we carried out a detailed density functional theory and variable temperature cyclic voltammetry investigation of the benchmark compound [Fe(HB(1,2,4-triazol-1-yl)3)2] in solution. We show that, for a correct thermodynamical picture, it is necessary to take into account the charge transfer-induced electronic and structural reorganization as well as spin equilibria in the oxidized and reduced species.

[hal-03011523] Dependency of the Dimethyldihydropyrene Photochromic Properties on the Number of Pyridinium Electron‐Withdrawing Groups

(14/12/2020)  

[hal-03011529] Mountaineering Strategy to Excited States: Highly Accurate Energies and Benchmarks for Exotic Molecules and Radicals

(30/11/2020)  

[hal-02530503] All Visible Light Switch Based on the Dimethyldihydropyrene Photochromic Core

(22/06/2021)  

[hal-02534402] Recent progress in ligand photorelease reaction mechanisms: Theoretical insights focusing on Ru(II) 3MC states

(21/10/2020)  

[hal-02971214] Theoretical study of the full photosolvolysis mechanism of [Ru(bpy)3]2+ : providing a general mechanistic road map for the photochemistry of [Ru(N^N)3]2+-type complexes towards both cis and trans photoproducts

(16/11/2020)  

[hal-02961091] Early Relaxation Dynamics in the Photoswitchable Complex trans‐[RuCl(NO)(py)4]2+

(09/10/2020)  

[hal-02957431] Computational and Crystallographic Examination of Naphthoquinone Based Diarylethene Photochromes

(06/10/2020)  

[hal-02954510] CASPT2 Potential Energy Curves for NO Dissociation in a Ruthenium Nitrosyl Complex

(14/10/2020)  

[hal-01814707] Transient metal-centered states mediate isomerization of a photochromic ruthenium-sulfoxide complex

(25/02/2021)  

[hal-02310866] Using Density Functional Theory Based Methods to Investigate the Photophysics of Polycyclic Aromatic Hydrocarbon Radical Cations: A Benchmark Study on Naphthalene, Pyrene and Perylene Cations

(08/07/2020)  

[hal-02534418] Electronic Excited States and UV–Vis Absorption Spectra of the Dihydropyrene/Cyclophanediene Photochromic Couple: a Theoretical Investigation

(24/11/2020)  

[hal-02611130] Multistep Photochemical Reactions of Polypyridine-Based Ruthenium Nitrosyl Complexes in Dimethylsulfoxide

(04/05/2021)  

[tel-02650802] Nouveau regard sur les propriétés photophysiques et photochimiques du complexe tris(2,2'-bipyridine) ruthénium II : apport de la DFT

(23/06/2020)  

[hal-01327047] Pivotal Role of a Pentacoordinate 3MC State on the Photocleavage Efficiency of a Thioether Ligand in Ruthenium(II) Complexes: A Theoretical Mechanistic Study

(29/02/2020)  

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Keywords

Carbonate Oxidation Diarylethenes Hydrolysis Insertion reaction CROSS-SECTIONS DIMER Groundwaters Chimie inorganique Redox reactions Density Functional Theory DFT SPECTROSCOPY Théorie de la Fonctionnelle de la Densité DFT Ab initio Photochimie Computational photochemistry Electrochemical reduction Quantum mechanics Time-Dependent Density Functional Theory TD-DFT ACETYLENE Mécanisme de Photoisomérisation Ruthénium Modeling Photoisomérisation Density functional theory Photochimie Computationnelle 3MLCT KOHN-SHAM ORBITALS Theoretical and Computational Chemistry DER-WAALS COMPLEXES Chimie Théorique et Computationnelle Organic semiconductor UV-Vis Raman and photoluminescence spectroscopy Ruthenium polypyridine complex Photosolvolysis mechanism 3MC Ab initio calculations INFRARED-SPECTRUM Nitric oxide Nitrosyl Ruthenium Complexes Excited States Coordination compounds Complexes de Ruthénium à Ligand Nitrosyle Lanthanides Photochemistry Mathematical methods Molecular orbitals Mécanisme de Photolibération ICP-MS Theoretical Chemistry Ion-molecule reactions Actinides Sulphate Excited states Density functional calculations Complexe de coordination Photoisomerization Mechanism Etats Excités Computational Photochemistry Thiosulphate Photochromes Chimie Théorique Photochromism Multiple bonds Photorelease Mechanism Ruthenium complexes Photosubstitution Inorganic chemistry Photophysics PERTURBATION-THEORY APPROACH Photophysique Orbitales moléculaires Ruthenium DFT computations Sulfite Metal-centered excited states NBO TD-DFT computations Théorie de la Fonctionnelle de la Densité Dépendant du Temps TD-DFT DFT Photodissociation MOLECULES Nudged elastic band DENSITY-FUNCTIONAL THEORY États excités Photoisomerization Triplet state reactivity Quinones Photorelease