Home / Publications / Four-component relativistic computational NMR study of ferrous, cobalt and nickel bisglycinates

Four-component relativistic computational NMR study of ferrous, cobalt and nickel bisglycinates

Valentin Alexandrovich Semenov 1
Valentin Alexandrovich Semenov
, 
Dmitriy Olegovich Samultsev 1
Dmitriy Olegovich Samultsev
, 
10.1016/j.mencom.2020.07.023
Published 2020-06-26
Communication , Volume 30, Issue 4, 476-478
3
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Semenov V. A., Samultsev D. O., Krivdin L. B. Four-component relativistic computational NMR study of ferrous, cobalt and nickel bisglycinates // Mendeleev Communications. 2020. Vol. 30. No. 4. pp. 476-478.
GOST all authors (up to 50) Copy
Semenov V. A., Samultsev D. O., Krivdin L. B. Four-component relativistic computational NMR study of ferrous, cobalt and nickel bisglycinates // Mendeleev Communications. 2020. Vol. 30. No. 4. pp. 476-478.
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TY - JOUR
DO - 10.1016/j.mencom.2020.07.023
UR - https://mendcomm.colab.ws/publications/10.1016/j.mencom.2020.07.023
TI - Four-component relativistic computational NMR study of ferrous, cobalt and nickel bisglycinates
T2 - Mendeleev Communications
AU - Semenov, Valentin Alexandrovich
AU - Samultsev, Dmitriy Olegovich
AU - Krivdin, Leonid Borisovich
PY - 2020
DA - 2020/06/26
PB - Mendeleev Communications
SP - 476-478
IS - 4
VL - 30
ER -
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@article{2020_Semenov,
author = {Valentin Alexandrovich Semenov and Dmitriy Olegovich Samultsev and Leonid Borisovich Krivdin},
title = {Four-component relativistic computational NMR study of ferrous, cobalt and nickel bisglycinates},
journal = {Mendeleev Communications},
year = {2020},
volume = {30},
publisher = {Mendeleev Communications},
month = {Jun},
url = {https://mendcomm.colab.ws/publications/10.1016/j.mencom.2020.07.023},
number = {4},
pages = {476--478},
doi = {10.1016/j.mencom.2020.07.023}
}
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Semenov, Valentin Alexandrovich, et al. “Four-component relativistic computational NMR study of ferrous, cobalt and nickel bisglycinates.” Mendeleev Communications, vol. 30, no. 4, Jun. 2020, pp. 476-478. https://mendcomm.colab.ws/publications/10.1016/j.mencom.2020.07.023.

Keywords

cobalt and nickel bisglycinates
DFT
ferrous
NMR chemical shifts
relativistic effects

Abstract

The equilibrium structures of ferrous(II), cobalt(III) and nickel(II) bisglycinates were optimized at the DFT level using eight functionals, and their 1H, 13C, 15N and 17O NMR chemical shifts were evaluated at both non-relativistic and four-component relativistic levels. Essential deshielding relativistic corrections were observed for nitrogen and oxygen, while they were found to be small for carbons and protons. Solvent corrections for chemical shifts noticeably increased with the dielectric constant of a solvent for nitrogen and carbon, and they were negligibly small for protons.

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