Theoretical investigations of the influence of phosphine ligands on the structure of the compounds [Cu12S6(PR3)8]

MP2 and DFT methods are applied to calculate structural data and energetics of the compounds [Cu12S6(PR3)8]. So far, the formation of two different cluster types – depending on the ligand employed – could be proved by X-ray crystallography. The calculations have been performed to investigate the influence of the organic ligand groups R on the structure of the cluster core. The computed structural constants show good agreement with experiment. But neither structural data nor the calculated relative energies of the [Cu12S6(PR3)8] clusters permit a direct rationalization for the experimental behaviour.