DFT Investigation of Ligand Photodissociation in [Ru^II(tpy)(bpy)(py)]²⁺ and [Ru^II(tpy)(Me₂bpy)(py)]²⁺ Complexes.

ABSTRACT: Photoinduced ligand dissociation of pyridine occurs much more readily in [Ru(tpy)(Me₂bpy)(py)]²⁺ than in [Ru(tpy)(bpy)(py)]²⁺ (tpy = 2,2':6',2″-terpyridine; bpy = 2,2'-bipyridine, Me₂bpy = 6,6'-dimethyl-2,2'-bipyridine; py = pyridine). The S₀ ground state and the ³MLCT and ³MC excited states of these complexes have been studied using BP86 density functional theory with the SDD basis set and effective core potential on Ru and the 6-31G(d) basis set for the rest of the atoms. In both complexes, excitation by visible light and intersystem crossing leads to a ³MLCT state in which an electron from a Ru d orbital has been promoted to a π* orbital of terpyridine, followed by pyridine release after internal con

SUBMITTER: Nisbett K 

PROVIDER: S-EPMC5901700 | biostudies-literature | 2018 Jan

REPOSITORIES: biostudies-literature