Modern quantum chemical methods for calculating spin-spin coupling constants: theoretical basic and structural applications in chemistry

被引：105
|
作者：
Rusakov, Yu Yu [1 ]
Krivdin, L. B. [1 ]
机构：
[1] Russian Acad Sci, AE Favorsky Irkutsk Inst Chem, Siberian Branch, Ul Favorskogo 1, Irkutsk 664033, Russia
来源：
RUSSIAN CHEMICAL REVIEWS | 2013年 / 82卷 / 02期
关键词：
AB-INITIO CALCULATIONS; GENERALIZED GRADIENT APPROXIMATION; GAUSSIAN-BASIS SETS; CENTER-DOT-N; CORRELATED MOLECULAR CALCULATIONS; DENSITY-FUNCTIONAL CALCULATIONS; N-15; NMR-SPECTROSCOPY; POLARIZATION PROPAGATOR APPROXIMATION; HYDROXYMETHYL GROUP CONFORMATION; CONSISTENT PERTURBATION-THEORY;
D O I：
10.1070/RC2013v082n02ABEH004350
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
The modern quantum chemical methods for calculating spin - spin coupling constants in NMR spectra are reviewed. The theoretical basis of these methods and author's vision of the prospects of their development and practical applications in structural and stereochemical studies are presented. The bibliography includes 288 references.
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页码：99 / 130
页数：88
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