Hartree–Fock–Slater–LCAO calculations on the Cu(II) bis(dithiocarbamate) complex; magnetic coupling parameters and optical spectrum

Abstract

The electronic structure of the copper (ii) bis(dithiocarbamate) complex has been calculated by the nonempirical Hartree–Fock–Slater–LCAO method and, from the resulting molecular orbitals, the g tensor and the copper and sulfur hyperfine tensors have been obtained. The bonding between the Cu atom and the four ligand S atoms is mainly covalent and the unpaired electron is delocalized over these atoms. All the magnetic parameters are in fair agreement with the experimental EPR results and also the electronic excitation energies agree rather well with the optical spectrum.