Unravelling the S → O linkage photoisomerization mechanisms in cis- and trans-[Ru(bpy)2(DMSO)2](2+) using density functional theory.
作者： Adrien J. Göttle , Fabienne Alary , Isabelle M. Dixon , Jean-Louis Heully , Martial Boggio-Pasqua
DOI: 10.1021/IC500546Q
关键词: Photoisomerization 、 Luminescence 、 Density functional theory 、 Intramolecular force 、 Stereochemistry 、 Potential energy 、 Excited state 、 Topology (chemistry) 、 Photochemistry 、 Chemistry 、 Cis–trans isomerism
摘要: A mechanistic study of the intramolecular S → O linkage photoisomerization in cis and trans isomers [Ru(bpy)2(DMSO)2]2+ was performed using density functional theory. This reveals that for isomer two DMSO ligands occurs sequentially lowest triplet excited state can either be achieved by a one-photon or two-photon mechanism. picture is also proposed. work especially highlights both adiabatic nonadiabatic processes are involved these mechanisms their coexistence responsible rich photophysics photochemical properties observed experimentally studied complexes. The different luminescent behavior at low temperature between rationalized based on peculiarity topology excited-state potential energy surfaces.
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