Ab initiomolecular orbital calculations of transition metal complexes

Abstract

The bonding in Ni(CN)₄ ^2- and Ni(C₅H₅)NO is discussed by means of all-electron ab initio SCF-MO calculations. In the square-planar cyanide the metal-carbon bonds are predominantly of σ character, whilst in Ni(C₅H₅)NO the Ni-NO bond is of π character and the Ni-C₅H₅ bond mainly ionic. The mode of co-ordination of the ligands CO, NO, CN^- and C₅H₅ is compared.