INDO calculations of spin density

Abstract

Calculations of spin density on the ligand have been made by the "intermediate neglect of differential overlap" method for nickel complexes. The ligands studied are substituted pyridines and pyridine N-oxides and also benzonitrile. The agreement between theory and N.M.R. and e.s.r. measurements is superior to previous calculations. The calculations show that in all ligands except benzonitrile the direction of spin transfer is from ligand to metal.