NDDO study of the coordination structure of M 2+(S 2CNH 2) 2 complexes (M = Ni, Cu)

Abstract

Quantum chemical NDDO calculations were performed with the aim of explaining the differing structures of copper(II) and Ni(II)bis(dithiocarbamate) complexes. Departure from planarity in copper complexes is reproduced by calculations, although the bent angle observed in the crystal is only reproduced when a sulfur atom of the neighbouring complex is included in the model system. An attempt was made to give a qualitative account of the bonding in the two complexes on the basis of the AO picture of the central atom.