The interpretation of rhombic g tensors in copper complexes

Abstract

The information which can be derived from rhombic g values is discussed, and the g values reported for a number of copper complexes of known structure are used to calculate ground-state wavefunctions of the form ψ≈|cx2+ey2+fz2〉. In several low-symmetry complexes the ground-state can only adequately be described in terms of such a hybrid wavefunction. It is found that, in agreement with simple crystal field theory, the d-orbitals are in each case hybridized to give the largest ground-state lobe directed towards the strongest ligand perturbation. The possible implications of the mixing of |3z2–r2〉 into the ground-state in complexes, such as copper acetate, having short metal–metal distances is discussed.