Molecular Orbital Calculations on the Interaction of Ni and Cu Atoms with PN

Abstract

Ab initio MO calculations for PN predict a pronounced electron transfer from the P to the N atom. Only very weak interactions result for M-PN (M = Ni, Cu) configurations whereas bond formation is predicted if the N atom couples to the metal. The bond strength for Ni (10.5 kcal/mole) is about twice as large as for the Cu-NP complex (4.6 kcal/mole). Coupling occurs mainly with the 7 σ-level (HOMO) of the ligand whose energy is lowered below that of the 2 π-level.