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

被引：0

作者：

K. A. Chernyshev

L. B. Krivdin

机构：

[1] Russian Academy of Sciences,Favorskii Irkutsk Institute of Chemistry, Siberian Division

来源：

Russian Journal of Organic Chemistry | 2012年 / 48卷

关键词：

Orbit Interaction; Average Absolute Error; Silicon Tetrafluoride; Orbit Contribution; Chlorosilanes;

D O I：

暂无

中图分类号：

学科分类号：

摘要：

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.

引用

页码：1518 / 1525

页数：7

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