Quantum-Chemical Calculations of NMR Chemical Shifts of Organic Molecules: VI.~* Accuracy of DFT Calculations of ~(29)Si Chemical Shifts of Four-Coordinate Silicon Compounds

摘要

Systematic analysis of factors affecting the accuracy of DFT calculations of ~(29)Si NMR chemical shifts in four-coordinate silicon compounds showed that the best agreement with the experimental values is attained using B1PW91 and PBEO 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.