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

 (26/08/2020)  
Ultrafast isomerization reactions underpin many processes in (bio)chemical systems and molecular materials. Understanding the coupled evolution of atomic and molecular structure during isomerization is paramount for control and rational design in molecular science. Here we report transient X-ray absorption studies of the photo-induced linkage isomerization of a Ru-based photochromic molecule. X-ray spectra reveal the spin and valence charge of the Ru atom and provide experimental evidence that metal-centered excited states mediate iso-merization. Complementary X-ray spectra of the functional ligand S atoms probe the nuclear structural rearrangements, highlighting the formation of two metal-centered states with different metal-ligand bonding. These results address an essential open question regarding the relative roles of transient charge-transfer and metal-centered states in mediating pho-toisomerization. Global temporal and spectral data analysis combined with time-dependent density functional theory reveals a complex mechanism for photoisomerization with atomic details of the transient molecular and electronic structure not accessible by other means.

[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

 (21/09/2020)  

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

 (20/06/2020)  

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

 (08/04/2020)  

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

 (21/09/2020)  

[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)  

[hal-02490295] On the Possible Coordination on a 3MC State Itself? Mechanistic Investigation Using DFT-Based Methods

 (29/02/2020)  

[hal-02483005] Unravelling the Mechanism of Excited State Interligand Energy Transfer and the Engineering of Dual-Emission in [Ir(C^N) 2 (N^N)] + Complexes

 (29/02/2020)  

[hal-01622130] Theoretical illumination of highly original photoreactive 3MC states and the mechanism of the photochemistry of Ru(II) tris(bidentate) complexes

 (29/02/2020)  

[hal-01741450] Exploration of Uncharted 3PES Territory for [Ru(bpy)3]2+: A New 3MC Minimum Prone to Ligand Loss Photochemistry

 (29/02/2020)  

[hal-01331155] Computational Estimate of the Photophysical Capabilities of Four Series of Organometallic Iron(II) Complexes

 (29/02/2020)  

[hal-02403471] A Mountaineering Strategy to Excited States: Highly-Accurate Energies and Benchmarks for Medium Size Molecules

 (17/06/2020)  

[hal-02127513] Theoretical Rationalization of the Dual Photophysical Behavior of C60+

 (29/02/2020)  

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Keywords

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