Molecular orbital calculations on transition-metal complexes. Part IV. Square planar copper(II) complexes
Abstract
CNDO MO Calculations are reported for the square planar CuII complexes CuL2(L = dimethylglyoximato, acetylacetonato, and salicylideneiminato), Cu(porphin), Cu(H2O)62+, Cu(C2O4)22–, Cu(CN)42–, and for the distorted octahedral complexes of bis(acetylacetonato)- and bis(dimethylglyoximato)-copper produced by axial co-ordination of water and also ammonia. The covalency in the resulting d eigenfunctions correlates extremely well with the values derived from electron paramagnetic resonance measurements. The calculations yield transferred spin densities to the ligands which are generally a factor of ca. 2 smaller than those obtained from superhyperfine couplings in the e.s.r. spectrum.