INDO calculations of spin densities. II. Further calculations on nickel(II) complexes and on a variety of acetylacetone complexes

Abstract

Calculations of spin density on the ligand have been made by the INDO method on nickel(II) complexes of quinoline N-oxides, water, ammonia, aliphatic amines, aromatic nitriles, and isonitriles as well as on the acetylacetonates of a variety of metals. Three cases are distinguished: (1) the ligand could be considered purely as a cation or anion; (2) the ligand could be considered as a hybrid of cation and anion; (3) neither of these approaches is satisfactory, indicating that neglect of metal orbitals causes serious errors.