Publication: Density functional theory analyses of bis(bipyridine)ruthenium non-innocent quinonoid and thiolosulfinato complexes containing ligands formally in the semiquinone oxidation state

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Title	Density functional theory analyses of bis(bipyridine)ruthenium non-innocent quinonoid and thiolosulfinato complexes containing ligands formally in the semiquinone oxidation state
Authors/Editors*	A.B.P. Lever
Where published*	Can. J. Chem.
How published*	Journal
Year*	2009
Volume
Number
Pages	in press
Publisher	National Research Council
Keywords	DFT, Ruthenium, non-innocent ligands, sulfinato
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Abstract	Density functional theory and the polarized continuum model are used to derive the electronic structures of some open shell, bis(bipyridine)ruthenium complexes bound to non-innocent quinonoid or thiolosulfinato ligands formally in the semiquinone oxidation state. The noninnocent properties of the o-thiolosulfinato ligand are explored and compared with those of more conventional o-semiquinones with nitrogen, oxygen and sulfur donor atoms. Spin densities are shown to be fairly localized in the metallocycle ring. It is demonstrated that oxidation of the parent [RuII(bpy)2 (1,2-(S,SO2)-C6H4] species occurs primarily in the metallocycle ring and localised in the Ru-S0 bond.