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

Irina Leonidovna Rusakova 1
Irina Leonidovna Rusakova
, 
Yurii Yur'evich Rusakov 1
Yurii Yur'evich Rusakov
, 
1 A. E. Favorsky Irkutsk Institute of Chemistry, Siberian Branch of the Russian Academy of Sciences
10.1070/RCR4561
Published 30 November 2015
Communication , Volume 85, Issue 4, 356-426
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Rusakova I. L., Rusakov Y. Y., Krivdin L. B. Theoretical grounds of relativistic methods for calculation of spin--spin coupling constants in nuclear magnetic resonance spectra // Russian Chemical Reviews. 2016. Vol. 85. No. 4. pp. 356-426.
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Rusakova I. L., Rusakov Y. Y., Krivdin L. B. Theoretical grounds of relativistic methods for calculation of spin--spin coupling constants in nuclear magnetic resonance spectra // Russian Chemical Reviews. 2016. Vol. 85. No. 4. pp. 356-426.
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TY - JOUR
DO - 10.1070/RCR4561
UR - https://rcr.colab.ws/publications/10.1070/RCR4561
TI - Theoretical grounds of relativistic methods for calculation of spin--spin coupling constants in nuclear magnetic resonance spectra
T2 - Russian Chemical Reviews
AU - Rusakova, Irina Leonidovna
AU - Rusakov, Yurii Yur'evich
AU - Krivdin, Leonid Borisovich
PY - 2016
DA - 2015/11/30
PB - ANO Editorial Board of the journal Uspekhi Khimii
SP - 356-426
IS - 4
VL - 85
ER -
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@article{2016_Rusakova,
author = {Irina Leonidovna Rusakova and Yurii Yur'evich Rusakov and Leonid Borisovich Krivdin},
title = {Theoretical grounds of relativistic methods for calculation of spin--spin coupling constants in nuclear magnetic resonance spectra},
journal = {Russian Chemical Reviews},
year = {2016},
volume = {85},
publisher = {ANO Editorial Board of the journal Uspekhi Khimii},
month = {Nov},
url = {https://rcr.colab.ws/publications/10.1070/RCR4561},
number = {4},
pages = {356--426},
doi = {10.1070/RCR4561}
}
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Rusakova, Irina Leonidovna, et al. “Theoretical grounds of relativistic methods for calculation of spin--spin coupling constants in nuclear magnetic resonance spectra.” Russian Chemical Reviews, vol. 85, no. 4, Nov. 2016, pp. 356-426. https://rcr.colab.ws/publications/10.1070/RCR4561.
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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.

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