Review on DFT ab initio Calculations of Scalar Coupling Constants

International Journal of Molecular Sciences

Ibon Alkorta¹ 

关键词: Coupling constants;    supermolecules;    hydrogen bonds;    van der Waals complexes;   

DOI  :  10.3390/i4030064

来源: mdpi

【 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 ^nhJ_XY scalar couplings.

【 授权许可】

CC BY   
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