Review on DFT and ab initio calculations of scalar coupling constants

被引：71

作者：

Alkorta, I ^{[1
]}

Elguero, J ^{[1
]}

机构：

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

来源：

INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES | 2003年 / 4卷 / 03期

关键词：

coupling constants; supermolecules; hydrogen bonds; van der Waals complexes;

D O I：

10.3390/i4030064

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

The present review summarizes the information available on the ab initio calculations of spin-spin nuclear coupling constants through hydrogen bonds or in van der Waals complexes. It also reports the sources of experimental data on (nh)J(XY) scalar couplings.

引用

收藏

页码：64 / 92

页数：29

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