Journal of Computational Chemistry, volume 42, issue 28, pages 2014-2023

Hydration of selenolate moiety: Ab initio investigation of properties of O–H⋯Se(–) hydrogen bonds in CH3Se(–)⋯(H2O)n clusters

Publication typeJournal Article
Publication date2021-08-20
Quartile SCImago
Q1
Quartile WOS
Q3
Impact factor3
ISSN01928651, 1096987X
General Chemistry
Computational Mathematics
Abstract
This work is devoted to investigations of the influence of O–H···Se(–) hydrogen bonds on the electronic shells of selenolate R–Se(–) fragment (R═CH3). The geometric, energetic and nuclear magnetic resonance (NMR) spectral parameters for various conformers of CH3Se(–)⋯(H2O)n clusters with n = 0–6 were calculated at CCSD/aug‐cc‐pVDZ level of theory. For selenolate anion CH3Se(–) solvation free energy was calculated, and for water media it is equal to −71.41 kcal/mol. For O–H···Se(–) hydrogen bonds the proportionality coefficients between QTAIM parameters at (3; −1) bond critical point and the strength of an individual hydrogen bond ∆E were proposed. It was shown, that despite a relative weakness of O–H···Se(–) hydrogen bonds, the outer electronic shell of the selenium atom changes significantly upon formation of each hydrogen bond. This, in turn, cause the dramatic change of NMR parameters of selenium nuclei.

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Karpov V. V. et al. Hydration of selenolate moiety: Ab initio investigation of properties of O–H⋯Se(–) hydrogen bonds in CH3Se(–)⋯(H2O)n clusters // Journal of Computational Chemistry. 2021. Vol. 42. No. 28. pp. 2014-2023.
GOST all authors (up to 50) Copy
Karpov V. V., Puzyk A. M., Tolstoy P. M., Tupikina E. Yu. Hydration of selenolate moiety: Ab initio investigation of properties of O–H⋯Se(–) hydrogen bonds in CH3Se(–)⋯(H2O)n clusters // Journal of Computational Chemistry. 2021. Vol. 42. No. 28. pp. 2014-2023.
RIS |
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TY - JOUR
DO - 10.1002/jcc.26733
UR - https://doi.org/10.1002%2Fjcc.26733
TI - Hydration of selenolate moiety: Ab initio investigation of properties of O–H⋯Se(–) hydrogen bonds in CH3Se(–)⋯(H2O)n clusters
T2 - Journal of Computational Chemistry
AU - Karpov, Valerii V
AU - Tupikina, E Yu
AU - Puzyk, Aleksandra M.
AU - Tolstoy, Peter M.
PY - 2021
DA - 2021/08/20 00:00:00
PB - Wiley
SP - 2014-2023
IS - 28
VL - 42
SN - 0192-8651
SN - 1096-987X
ER -
BibTex |
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BibTex Copy
@article{2021_Karpov
author = {Valerii V Karpov and E Yu Tupikina and Aleksandra M. Puzyk and Peter M. Tolstoy},
title = {Hydration of selenolate moiety: Ab initio investigation of properties of O–H⋯Se(–) hydrogen bonds in CH3Se(–)⋯(H2O)n clusters},
journal = {Journal of Computational Chemistry},
year = {2021},
volume = {42},
publisher = {Wiley},
month = {aug},
url = {https://doi.org/10.1002%2Fjcc.26733},
number = {28},
pages = {2014--2023},
doi = {10.1002/jcc.26733}
}
MLA
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Karpov, Valerii V., et al. “Hydration of selenolate moiety: Ab initio investigation of properties of O–H⋯Se(–) hydrogen bonds in CH3Se(–)⋯(H2O)n clusters.” Journal of Computational Chemistry, vol. 42, no. 28, Aug. 2021, pp. 2014-2023. https://doi.org/10.1002%2Fjcc.26733.
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