SOS-DFPT-IGLO CALCULATIONS OF CO-59 NMR SHIELDING PARAMETERS OF HEXACOORDINATED DIAMAGNETIC CO(III) COMPLEXES

The Co-59 chemical shieldings of several hexacoordinated Co(III) compl exes have been calculated by the sum-over-states density-functional-pe rturbation-theoretical method using individual gauges localized orbita l (SOS-DFPT-IGLO). The Co TZVP basis set employed in the shielding cal culation is tested by calculating the molecular properties of CoH and CoO. The results obtained indicate that the SOS-DFT-IGLO method shows promise in the calculation of Co-59 Shielding tensors.