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. (c) 2007 Elsevier B.V. All rights reserved.