Electronic Structure of Octacyanides of Molybdenum IV and V According to the SCCC MO Method. The D2d Case

The electronic structure of dodecahedral octacyanides of molybdenum IV and V is described in terms of SCCC molecular orbitals. Five MO's resemble d orbitals of the central atom. The splitting of appropriate levels is almost exactly the same as that following from the crystal field theory for GJG2 ~ 0.7. According to the theory stable Mo(CN)84" is dodecahedral and stable MO(CN)83is antiprismatic. In the dodecahedron the A-type ligands are bonded more strongly than the B-type ligands.