Опубликован обзор: Recent advances in computational liquid-phase 77Se NMR // L.B Krivdin, RUSS CHEM REV.2021.90 (2).P. 265–279. (DOI: 10.1070/RCR4960)

Аннотация

This review aims to highlight significant progress in the calculation of 77Se NMR chemical shifts and spin–spin coupling constants involving selenium substantiated with a vast amount of experimental data. The material is arranged in two basic sections: the first one dealing with the calculation of 77Se NMR chemical shifts and the second one dealing with the computation of spin–spin coupling constants involving 77Se nucleus, namely 77Se–1H, 77Se–13C and 77Se–77Se together with some more exotic types of couplings, 77Se–15N, 77Se–19F, 77Se–29Si and 77Se–31P. A special attention is focused on the stereoelectronic effects involving selenium atom and their manifestation in the 77Se NMR spectra of organoselenium compounds studied with the aid of the modern calculation of 77Se NMR parametres in combination with experimental results.

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