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

Abstract

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 G4/G2 ∼ 0.7. According to the theory stable Mo(CN)84‒ is dodecahedral and stable Mo(CN)83‒ is antiprismatic. In the dodecahedron the A-type ligands are bonded more strongly than the B-type ligands. © 1972, Walter de Gruyter. All rights reserved.