4.7 Review

Review on DFT and ab initio calculations of scalar coupling constants

Journal

INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
Volume 4, Issue 3, Pages 64-92

Publisher

MDPI
DOI: 10.3390/i4030064

Keywords

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

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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.

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