A UV photoelectron spectroscopy and X_α approach to the electronic structure of nickel dithiolenes

Abstract

A series of maleonitriledithiolate complexes of nickel have been studied using UV photoelectron Spectroscopy (UVPES). The energies of the molecular orbitals of the anionic moiety were obtained from self-consistent field X_α calculations. The peaks in the UV photoelectron spectra were assigned based on changes in intensity as a function of the source energy. The assignment and energy level ordering of orbitals obtained from UVPES experiments and X_α calculations were in agreement with those reported earlier from electronic absorption studies. An important observation made in the case of the donor-acceptor complexes was that the amount of charge transfer from the planar cations to the anion could be qualitatively studied from the extent of stabilization of the valence levels.