GIAO calculations of chemical shifts in heterocyclic compounds

被引：73

作者：

Alkorta, I ^{[1
]}

Elguero, J ^{[1
]}

机构：

[1] CSIC, Inst Quim Med, E-28006 Madrid, Spain

来源：

STRUCTURAL CHEMISTRY | 2003年 / 14卷 / 04期

关键词：

GIAO; DFT; heteroaromatic compounds; tautomerism; NMR;

D O I：

10.1023/A:1024402027760

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

In this review, the GIAO calculations of absolute shieldings and their relationship with experimental chemical shifts for aromatic heterocycles will be summarized. Automatic assignment, conformational analysis, E/Z isomerism, and, in particular, tautomerism, will be discussed in detail. Solid-state and solvent effects will be examined, as well as the problem of heteroaromaticity. The review ends with the discussion of some methodological problems with special emphasis on the calculation of references, such as TMS and nitromethane.

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页码：377 / 389

页数：13

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