Home / Articles /   Computational NMR of heavy nuclei involving 109Ag, 113Cd, 119Sn, 125Te, 195Pt, 199Hg, 205Tl, and 207Pb  

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

Leonid Borisovich Krivdin 1, 2
Leonid Borisovich Krivdin
1 A. E. Favorsky Irkutsk Institute of Chemistry, Siberian Branch of the Russian Academy of Sciences
2 Angarsk State Technical University
10.1070/RCR4976
Published 30 November 2020
Review , RCR4976, Volume 90, Issue 9, 1166-1212
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Krivdin L. B. Computational NMR of heavy nuclei involving 109Ag, 113Cd, 119Sn, 125Te, 195Pt, 199Hg, 205Tl, and 207Pb // Russian Chemical Reviews. 2020. Vol. 90. No. 9. pp. 1166-1212.
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Krivdin L. B. Computational NMR of heavy nuclei involving 109Ag, 113Cd, 119Sn, 125Te, 195Pt, 199Hg, 205Tl, and 207Pb // Russian Chemical Reviews. 2020. Vol. 90. No. 9. pp. 1166-1212.
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TY - JOUR
DO - 10.1070/RCR4976
UR - https://rcr.colab.ws/publications/10.1070/RCR4976
TI - Computational NMR of heavy nuclei involving 109Ag, 113Cd, 119Sn, 125Te, 195Pt, 199Hg, 205Tl, and 207Pb
T2 - Russian Chemical Reviews
AU - Krivdin, Leonid Borisovich
PY - 2020
DA - 2020/11/30
PB - ANO Editorial Board of the journal Uspekhi Khimii
SP - 1166-1212
IS - 9
VL - 90
ER -
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@article{2020_Krivdin,
author = {Leonid Borisovich Krivdin},
title = { Computational NMR of heavy nuclei involving 109Ag, 113Cd, 119Sn, 125Te, 195Pt, 199Hg, 205Tl, and 207Pb },
journal = {Russian Chemical Reviews},
year = {2020},
volume = {90},
publisher = {ANO Editorial Board of the journal Uspekhi Khimii},
month = {Nov},
url = {https://rcr.colab.ws/publications/10.1070/RCR4976},
number = {9},
pages = {1166--1212},
doi = {10.1070/RCR4976}
}
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Krivdin, Leonid Borisovich. “ Computational NMR of heavy nuclei involving 109Ag, 113Cd, 119Sn, 125Te, 195Pt, 199Hg, 205Tl, and 207Pb .” Russian Chemical Reviews, vol. 90, no. 9, Nov. 2020, pp. 1166-1212. https://rcr.colab.ws/publications/10.1070/RCR4976.
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Keywords

computational NMR
DFT
four-component relativistic methods
heavy nuclei
relativistic calculations
two-component ZORA methods

Abstract

The present review addresses the computation of the NMR parameters of 109Ag, 113Cd, 119Sn, 125Te, 195Pt, 199Hg, 205Tl, and 207Pb 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.

The bibliography includes 173 references.

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