QTAIM Analysis of Mono-Hydroxy Derivatives of closo-Borate Anions [BnHn– 1OH]2– (n = 6, 10, 12)
Publication type: Journal Article
Publication date: 2019-12-01
scimago Q3
wos Q4
SJR: 0.270
CiteScore: 3.0
Impact factor: 1.5
ISSN: 00360236, 15318613
Inorganic Chemistry
Physical and Theoretical Chemistry
Materials Science (miscellaneous)
Abstract
This theoretical study focused on the structure of mono-hydroxy derivatives of closo-borate anions and nature of bonding interactions in these species. DFT calculations at the ωB97X-D3/6-31++G(d,p) level of theory have been performed and B–B, B–H, B–O, and O–H bonding interactions in the mono-hydroxy derivatives of closo-borate anions [BnHn – 1OH]2– (n = 6, 10, 12) have been studied under the perspective of the Quantum Theory of Atoms in Molecules (QTAIM) and several local and integral topological properties of the electron density involved in these interactions.
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Klyukin I. N. et al. QTAIM Analysis of Mono-Hydroxy Derivatives of closo-Borate Anions [BnHn– 1OH]2– (n = 6, 10, 12) // Russian Journal of Inorganic Chemistry. 2019. Vol. 64. No. 14. pp. 1825-1828.
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Klyukin I. N., Novikov A. S., Zhdanov A. P., Zhizhin K. Yu., Kuznetsov N. T. QTAIM Analysis of Mono-Hydroxy Derivatives of closo-Borate Anions [BnHn– 1OH]2– (n = 6, 10, 12) // Russian Journal of Inorganic Chemistry. 2019. Vol. 64. No. 14. pp. 1825-1828.
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TY - JOUR
DO - 10.1134/S0036023619140031
UR - https://doi.org/10.1134/S0036023619140031
TI - QTAIM Analysis of Mono-Hydroxy Derivatives of closo-Borate Anions [BnHn– 1OH]2– (n = 6, 10, 12)
T2 - Russian Journal of Inorganic Chemistry
AU - Klyukin, I N
AU - Novikov, A. S.
AU - Zhdanov, A P
AU - Zhizhin, K Yu
AU - Kuznetsov, N. T.
PY - 2019
DA - 2019/12/01
PB - Pleiades Publishing
SP - 1825-1828
IS - 14
VL - 64
SN - 0036-0236
SN - 1531-8613
ER -
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@article{2019_Klyukin,
author = {I N Klyukin and A. S. Novikov and A P Zhdanov and K Yu Zhizhin and N. T. Kuznetsov},
title = {QTAIM Analysis of Mono-Hydroxy Derivatives of closo-Borate Anions [BnHn– 1OH]2– (n = 6, 10, 12)},
journal = {Russian Journal of Inorganic Chemistry},
year = {2019},
volume = {64},
publisher = {Pleiades Publishing},
month = {dec},
url = {https://doi.org/10.1134/S0036023619140031},
number = {14},
pages = {1825--1828},
doi = {10.1134/S0036023619140031}
}
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Klyukin, I. N., et al. “QTAIM Analysis of Mono-Hydroxy Derivatives of closo-Borate Anions [BnHn– 1OH]2– (n = 6, 10, 12).” Russian Journal of Inorganic Chemistry, vol. 64, no. 14, Dec. 2019, pp. 1825-1828. https://doi.org/10.1134/S0036023619140031.