Portal de Periódicos da CAPES

SOS-DFPT-IGLO calculations of 59Co NMR shielding parameters of hexacoordinated diamagnetic Co(III) complexes

1996; Elsevier BV; Volume: 365; Issue: 2-3 Linguagem: Inglês

10.1016/0166-1280(96)04494-6

1872-7999

Jerry C. C. Chan, Steve C. F. Au‐Yeung, P.J. Wilson, Graham A. Webb,

Inorganic Fluorides and Related Compounds

The 59Co chemical shieldings of several hexacoordinated Co(III) complexes have been calculated by the sum-over-states density-functional-perturbation-theoretical method using individual gauges localized orbital (SOS-DFPT-IGLO). The Co TZVP basis set employed in the shielding calculation 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 59Co shielding tensors.