This article is cited in 72 papers

Theoretical grounds of relativistic methods for calculation of spin–spin coupling constants in nuclear magnetic resonance spectra

I. L. Rusakova, Yu. Yu. Rusakov, L. B. Krivdin

A. E. Favorsky Irkutsk Institute of Chemistry, Siberian Branch of the Russian Academy of Sciences

Abstract: The theoretical grounds of the modern relativistic methods for quantum chemical calculation of spin–spin coupling constants in nuclear magnetic resonance spectra are considered. Examples and prospects of application of relativistic calculations of these constants in the structural studies of organic and heteroorganic compounds are discussed. Practical recommendations on relativistic calculations of spin–spin coupling constants using the available software are given.
The bibliography includes 622 references.

Received: 11.03.2015

DOI: 10.1070/RCR4561

 English version: Russian Chemical Reviews, 2016, 85:4, 356–426

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