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

被引：0

作者：

Cypryk, M ^{[1
]}

机构：

[1] Polish Acad Sci, Ctr Mol & Macromol Studies, PL-90363 Lodz, Poland

来源：

BULLETIN OF THE POLISH ACADEMY OF SCIENCES-CHEMISTRY | 1999年 / 47卷 / 01期

关键词：

ab initio calculations; Si-29 NMR spectroscopy;

D O I：

暂无

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

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.

引用

页码：33 / 40

页数：8

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