Chemical Shift Tensors - Why Should We Care?

被引：5

作者：

Gordon, Christopher P. ^{[1
]}

Coperet, Christophe ^{[1
]}

机构：

[1] Swiss Fed Inst Technol, Dept Chem & Appl Biosci, Vladimir Prelog Weg 1-5, CH-8093 Zurich, Switzerland

来源：

CHIMIA | 2019年 / 73卷 / 04期

关键词：

Chemical shift tensor; Frontier molecular orbitals; Natural chemical shift analysis; NMR spectroscopy; Reactivity descriptor; AB-INITIO PSEUDOPOTENTIALS; SHIELDING TENSORS;

D O I：

10.2533/chimia.2019.252

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Chemical shift tensors give valuable insights into the nature and the relative energy of frontier orbitals and their analysis allows for rationalizing the reactivities of molecules. In this article, we point out the principles that allow for the analysis of chemical shift. Through selected, illustrative examples we show how one can relate chemical shift to molecular electronic structure and thus to reactivity.

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页码：252 / 256

页数：5

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