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

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.

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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