Correlation of empirical δ(TMS) and absolute NMR chemical shifts predicted by ab initio computations

被引：87

作者：

Baldridge, KK ^{[1
]}

Siegel, JS

机构：

[1] San Diego Supercomp Ctr, La Jolla, CA 92093 USA

[2] Univ Calif San Diego, Dept Chem, La Jolla, CA 92093 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 1999年 / 103卷 / 20期

关键词：

D O I：

10.1021/jp990523x

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A set of reference linear correlations is presented to convert ab initio quantum mechanically computed absolute chemical shielding tensors into the more common empirical delta(TMS) values. Large deviations between computed and experimental values are discussed in regards to chemical dynamics.

引用

收藏

页码：4038 / 4042

页数：5

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