Correlation of empirical δ(TMS) and absolute NMR chemical shifts predicted by ab initio computations
Correlation of empirical δ(TMS) and absolute NMR chemical shifts predicted by ab initio computations
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DOI：
10.1021/jp990523x
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发表时间：
1999-05-20
影响因子：
2.9
通讯作者：
Siegel, JS
中科院分区：
文献类型：
--
作者：
Baldridge, KK;Siegel, JS
提出了一组参考线性相关性，将从头开始量子力学计算的绝对化学屏蔽张量转换为更常见的经验δ (TMS)值。讨论了化学动力学计算值与实验值之间的较大偏差。
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.