Theoretical study of the full photosolvolysis mechanism of [Ru(bpy)3]2+ : providing a general mechanistic road map for the photochemistry of [Ru(N^N)3]2+-type complexes towards both cis and trans photoproducts - Archive ouverte HAL Accéder directement au contenu
Article Dans Une Revue Inorganic Chemistry Année : 2020

Theoretical study of the full photosolvolysis mechanism of [Ru(bpy)3]2+ : providing a general mechanistic road map for the photochemistry of [Ru(N^N)3]2+-type complexes towards both cis and trans photoproducts

Résumé

A complete mechanistic picture for the photochemical release of bpy from the archetypal complex [Ru(bpy)3]2+ is presented for the first time following the description of the ground and lowest triplet potential energy surfaces, as well as their key crossing points, involved in successive elementary steps along pathways towards cis-and trans-[Ru(bpy)2(NCMe)2]2+. This work accounts for two main pathways that are identified involving a) two successive photochemical reactions for photodechelation followed by photorelease of a monodentate bpy ligand, and b) a novel one-photon mechanism in which initial photoexcitation is followed by dechelation, solvent coordination and bpy release processes, all of which occur sequentially within the triplet excited state
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hal-02971214 , version 1 (19-10-2020)

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Adrien Soupart, Fabienne Alary, Jean-Louis Heully, Paul I P Elliott, Isabelle M. Dixon. Theoretical study of the full photosolvolysis mechanism of [Ru(bpy)3]2+ : providing a general mechanistic road map for the photochemistry of [Ru(N^N)3]2+-type complexes towards both cis and trans photoproducts. Inorganic Chemistry, 2020, 59 (20), pp.14679 - 14695. ⟨10.1021/acs.inorgchem.0c01843⟩. ⟨hal-02971214⟩
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