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[hal-01684087] Linkage Photoisomerization Mechanism in a Photochromic Ruthenium Nitrosyl Complex: New Insights from an MS-CASPT2 Study  (08/01/2019)  
The N®O linkage photoisomerization mechanism in a ruthenium nitrosyl complex, [RuCl(NO)(py)4] 2+ , for which a quasi complete photoconversion between the stable nitrosyl (N-bonded) and metastable isonitrosyl (O-bonded) isomers has been observed under continuous irradiation of the crystal at 473 nm (Cormary et al., Acta Cryst. B 2009, 65, 612-623), is investigated using multiconfigurational second-order perturbation theory (CASPT2). The results support efficient intersystem crossing pathways from the initially excited singlet states to the lowest triplet excited state of metal-to-ligand charge transfer character (3 MLCT). The topology of the involved potential energy surfaces corroborates a complex sequential two-photon 2 photoisomerization mechanism involving nonadiabatic processes in agreement with experimental observations and previous density functional theory calculations.

[hal-01666592] A Theoretical Study of the N to O Linkage Photoisomerization Efficiency in a Series of Ruthenium Mononitrosyl Complexes  (08/01/2019)  
[hal-01618720] Assessing Excited State Energy Gaps with Time-Dependent Density Functional Theory on Ru(II) Complexes  (08/01/2019)  
[hal-01945031] Reference Energies for Double Excitations  (17/12/2018)  
[hal-01873591] Revisiting the Vibrational and Optical Properties of P3HT: A Combined Experimental and Theoretical Study  (27/10/2018)  
[hal-01861417] Linear and Third-Order Nonlinear Optical Properties of Fe(eta(5)-C5Me5)(kappa(2)-dppe)- and trans-Ru(kappa(2)-dppe)(2)-Alkynyl Complexes Containing 2-Fluorenyl End Groups  (23/12/2018)  
[hal-01814707] Transient metal-centered states mediate isomerization of a photochromic ruthenium-sulfoxide complex  (11/09/2018)  
[hal-01741478] DFT rationalization of the room-temperature luminescence properties of Ru(bpy) 3 2+ and Ru(tpy) 2 2+ : 3MLCT–3MC minimum energy path from NEB calculations and emission spectra from VRES calculations  (11/09/2018)  
[hal-01741450] Exploration of Uncharted 3PES Territory for [Ru(bpy)3]2+: A New 3MC Minimum Prone to Ligand Loss Photochemistry  (11/09/2018)  
[hal-01691902] Propriétés structurelles et photophysiques du 3-hexylthiophène (P3HT) : études expérimentale et théorique combinées  (12/12/2018)  
[hal-01691792] Propriétés structurelles et photophysiques du 3- hexylthiophène (P3HT) : études expérimentale et théorique combinées  (12/12/2018)  
[hal-01691911] Propriétés structurelles et photophysiques du 3- hexylthiophène (P3HT) : études expérimentale et théorique combinées  (12/12/2018)  
[hal-01691790] Revisiting the structural and photophysical properties of 3- hexylthiophene (P3HT): a combined experimental and theoretical study  (12/12/2018)  
[hal-01622130] Theoretical illumination of highly original photoreactive 3MC states and the mechanism of the photochemistry of Ru(II) tris(bidentate) complexes  (11/09/2018)  
[hal-01619643] Electrochemical control of the switching process of photochromic dimethyldihydropyrene derivatives  (11/09/2018)