The electronic spectrum of bis(N,N-diethyldithiocarbamato) Cu(II)

Abstract

The electronic spectrum of Cu(II) doped in a Zn(dtc) 2 matrix (dtc-diethyldithiocarbamate anion) has been studied theoretically using the angular overlap model (AOM) and crystal field theory (CFT). The effect of the ligand bite angle (α), polar angle (θ) and spin-orbit coupling on the electronic spectrum has been traced. The contributions of these factors have been found to be small, yet important in producing the transition energies and polarizations of the observed spectrum. Spectral AOM parameters, derived from the analysis of the charge transfer bands have been used to interpret the photoelectron spectra and the “d-d” transitions. Two sets of CFT parameters (called σ- and π-sets) were needed in the CFT treatment to reproduce the AOM treatment and this explains why previous CFT treatments were unsuccessful.