Ab initio calculations of the 29Si NMR chemical shifts of simple silicon compounds

Two methods of Si-29 NMR calculations, GIAO-HF and GIAO-B3LYP/6-311+G(2d,p) were compared for a series of simple silicon compounds. The 29Si isotropic chemical shifts obtained by both methods are in reasonable agreement with the experiment, although the GIAO-HF method predicts the chemical shifts slightly more precisely. The accuracy is generally worse than that reported for C-13 chemical shifts calculations.