Interaction of mononuclear Ni complexes with [M6S8(CN)6]q– clusters (M = Re, Mo): a quantum chemical study

Abstract

The geometrical structure and bonding in ion pairs [{M 6 S 8 (CN) 6 }{Ni(H 2 O) 4 } n ] q-(M = Re, Mo, n = 1, 2) were studied on the basis of quantum chemical calculations. The main attention is paid to the changes in the cluster core geometry under the influence of the attached mononuclear transition metal complexes. In contrast with the Mo clusters, no noticeable deformations in the Re 6 core were found. This is related to the different electron occupancy of the 10e g orbital.