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ЖУРНАЛЫ // Успехи химии // Архив

Усп. хим., 2021, том 90, выпуск 9, страницы 1166–1212 (Mi rcr4357)

Эта публикация цитируется в 14 статьях

Computational NMR of heavy nuclei involving $^{109}$Ag, $^{113}$Cd, $^{119}$Sn, $^{125}$Te, $^{195}$Pt, $^{199}$Hg, $^{205}$Tl, and $^{207}$Pb

Leonid B. Krivdinab

a A. E. Favorsky Irkutsk Institute of Chemistry, Siberian Branch of the Russian Academy of Sciences
b Angarsk State Technical University

Аннотация: The present review addresses the computation of the NMR parameters of $^{109}$Ag, $^{113}$Cd, $^{119}$Sn, $^{125}$Te, $^{195}$Pt, $^{199}$Hg, $^{205}$Tl, and $^{207}$Pb isotopes. The presented material is based on papers that appeared mainly in the interim period of 2000–2020. These calculations are rapidly developing and becoming of increasing practical interest on the cutting edge of modern computational chemistry. The review focuses on the most essential papers in this area, concentrating on the computational aspects of such calculations together with their structural and stereochemical applications in organometallic chemistry, which seems to be urgent and timely.
Bibliography — 173 references.

Ключевые слова: computational NMR, heavy nuclei, relativistic calculations, DFT, two-component ZORA methods, four-component relativistic methods.

Поступила в редакцию: 22.11.2020

Язык публикации: английский

DOI: 10.1070/RCR4976


 Англоязычная версия: Russian Chemical Reviews, 2021, 90:9, 1166–1212

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