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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