Quantum-chemical calculations of NMR chemical shifts of organic molecules: VI. Accuracy of DFT calculations of 29Si chemical shifts of four-coordinate silicon compounds

Abstract

Systematic analysis of factors affecting the accuracy of DFT calculations of 29Si NMR chemical shifts in four-coordinate silicon compounds showed that the best agreement with the experimental values is attained using B1PW91 and PBE0 functionals in combination with the TZP basis set. In calculations of 29Si chemical shifts by quantum-chemical methods particular attention should be given to the contribution of relativistic spin-orbit interaction and conformational equilibrium.