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Symmetry in Quantum and Computational Chemistry
Article

Theoretical Study of closo-Borate Anions [BnHn]2− (n = 5–12): Bonding, Atomic Charges, and Reactivity Analysis

1
Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences, Leninskii pr. 31, 117907 Moscow, Russia
2
Faculty of Chemistry, Lomonosov Moscow State University, Leninskiye Gory GSP-1, 1-3, 119991 Moscow, Russia
3
Institute of Chemistry, Saint Petersburg State University, Universitetskaya Nab. 7-9, 199034 Saint Petersburg, Russia
*
Author to whom correspondence should be addressed.
Academic Editor: Enrico Bodo
Symmetry 2021, 13(3), 464; https://doi.org/10.3390/sym13030464
Received: 27 February 2021 / Revised: 9 March 2021 / Accepted: 10 March 2021 / Published: 12 March 2021
(This article belongs to the Special Issue Symmetry in Quantum and Computational Chemistry)
This study has focused on the structure, bonding, and reactivity analysis of closo-borate anions [BnHn]2− (n = 5–12). Several descriptors of B–H interactions have been calculated. It has been found that the values of electron density and total energy at bond critical point are the most useful descriptors for investigation of B–H interactions. Using results from the descriptor analysis, one may conclude that orbital interactions in [BnHn]2− increase with increasing the boron cluster size. Several approaches to estimate atomic charges have been applied. Boron atoms in apical positions have more negative values of atomic charges as compared with atoms from equatorial positions. The mean values of boron and hydrogen atomic charges tend to be more positive with the increasing of boron cluster size. Global and local reactivity descriptors using conceptual density functional theory (DFT) theory have been calculated. Based on this theory, the closo-borate anions [BnHn]2− (n = 5–9) can be considered strong and moderate electrophiles, while the closo-borate anions [BnHn]2− (n = 10–12) can be considered marginal electrophiles. Fukui functions for electrophilic attack have been calculated. Fukui functions correlate well with atomic charges of the closo-borate anions. Boron atoms in apical positions have the most positive values of Fukui functions. View Full-Text
Keywords: DFT; closo-borate anions; reactivity descriptors; QTAIM analysis; Fukui functions DFT; closo-borate anions; reactivity descriptors; QTAIM analysis; Fukui functions
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MDPI and ACS Style

Klyukin, I.N.; Vlasova, Y.S.; Novikov, A.S.; Zhdanov, A.P.; Zhizhin, K.Y.; Kuznetsov, N.T. Theoretical Study of closo-Borate Anions [BnHn]2− (n = 5–12): Bonding, Atomic Charges, and Reactivity Analysis. Symmetry 2021, 13, 464. https://doi.org/10.3390/sym13030464

AMA Style

Klyukin IN, Vlasova YS, Novikov AS, Zhdanov AP, Zhizhin KY, Kuznetsov NT. Theoretical Study of closo-Borate Anions [BnHn]2− (n = 5–12): Bonding, Atomic Charges, and Reactivity Analysis. Symmetry. 2021; 13(3):464. https://doi.org/10.3390/sym13030464

Chicago/Turabian Style

Klyukin, Ilya N., Yulia S. Vlasova, Alexander S. Novikov, Andrey P. Zhdanov, Konstantin Y. Zhizhin, and Nikolay T. Kuznetsov 2021. "Theoretical Study of closo-Borate Anions [BnHn]2− (n = 5–12): Bonding, Atomic Charges, and Reactivity Analysis" Symmetry 13, no. 3: 464. https://doi.org/10.3390/sym13030464

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