Electronic structure and solvation structure of [Ru(CN)6]4−/3− in aqueous solution: A RISM-SCF study

The electronic structure and solvation structure of metal complexes, [Ru(CN)6]4− and [Ru(CN)6]3−, in aqueous solution are studied by using the reference interaction site model self-consistent field (RISM-SCF). Although the electronic structure of these complexes in gas phase is similar, the solvation considerably affects the electronic structure of [Ru(CN)6]4− compared to [Ru(CN)6]3−. Microscopic solvation structure is also presented.