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