Quantum chemical study of the addition effect on the geometry of the [Mo6S8(CN)6]6− cluster

The geometrical structure and bonding in adducts [Mo6S8(CN)12 · Cr(CO)4L]6− (L = CO, PH3, PF3, P(OCH3)3) were studied on the base of quantum chemical calculations. The main attention was paid to the study of the changes in the cluster geometry under the influence of the attached Cr(CO)4L group. The large deformations in the Mo6 core were found and explained by the electrostatic interaction and the pseudo-Jhan–Teller effect. The high values of the calculated polarizabilities of the compounds under consideration are in accord with the obtained results.