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Theoretical Insight into B–C Chemical Bonding in Closo-Borate [BnHn−1CH3]2− (n = 6, 10, 12) and Monocarborane [CBnHnCH3]− (n = 5, 9, 11) Anions. / Klyukin, Ilya N.; Kolbunova, Anastasia V.; Novikov, Alexander S.; Zhdanov, Andrey P.; Zhizhin, Konstantin Yu; Kuznetsov, Nikolay T.

в: Inorganics, Том 10, № 11, 186, 11.2022.

Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование

Harvard

Klyukin, IN, Kolbunova, AV, Novikov, AS, Zhdanov, AP, Zhizhin, KY & Kuznetsov, NT 2022, 'Theoretical Insight into B–C Chemical Bonding in Closo-Borate [BnHn−1CH3]2− (n = 6, 10, 12) and Monocarborane [CBnHnCH3]− (n = 5, 9, 11) Anions', Inorganics, Том. 10, № 11, 186. https://doi.org/10.3390/inorganics10110186

APA

Klyukin, I. N., Kolbunova, A. V., Novikov, A. S., Zhdanov, A. P., Zhizhin, K. Y., & Kuznetsov, N. T. (2022). Theoretical Insight into B–C Chemical Bonding in Closo-Borate [BnHn−1CH3]2− (n = 6, 10, 12) and Monocarborane [CBnHnCH3]− (n = 5, 9, 11) Anions. Inorganics, 10(11), [186]. https://doi.org/10.3390/inorganics10110186

Vancouver

Klyukin IN, Kolbunova AV, Novikov AS, Zhdanov AP, Zhizhin KY, Kuznetsov NT. Theoretical Insight into B–C Chemical Bonding in Closo-Borate [BnHn−1CH3]2− (n = 6, 10, 12) and Monocarborane [CBnHnCH3]− (n = 5, 9, 11) Anions. Inorganics. 2022 Нояб.;10(11). 186. https://doi.org/10.3390/inorganics10110186

Author

Klyukin, Ilya N. ; Kolbunova, Anastasia V. ; Novikov, Alexander S. ; Zhdanov, Andrey P. ; Zhizhin, Konstantin Yu ; Kuznetsov, Nikolay T. / Theoretical Insight into B–C Chemical Bonding in Closo-Borate [BnHn−1CH3]2− (n = 6, 10, 12) and Monocarborane [CBnHnCH3]− (n = 5, 9, 11) Anions. в: Inorganics. 2022 ; Том 10, № 11.

BibTeX

@article{03a4894048a449849bab7401b1f4b22e,
title = "Theoretical Insight into B–C Chemical Bonding in Closo-Borate [BnHn−1CH3]2− (n = 6, 10, 12) and Monocarborane [CBnHnCH3]− (n = 5, 9, 11) Anions",
abstract = "A theoretical investigation of mono-methyl derivatives of closo-borate anions of the general form [BnHnCH3]2– (n = 6, 10, 12) and monocarboranes [HCBnHnCH3]− (n = 5, 9, 11) was carried out. An analysis of the main bonding descriptors of exo-polyhedral B–C bonds was performed using the QTAIM (quantum theory of “Atoms in Molecules”), ELF (electron localisation function), NBOs (natural bond orbitals) analyses and several other approaches for the estimation of B–C bond orders (viz. Laplacian bond order (LBO), fuzzy bond order (FBO) and Mayer and Wiberg formalisms). Based on the data obtained on electron density descriptors, it can be concluded that orbital interaction increases with increasing boron cluster size. The present investigation provides a better understanding of exo-polyhedral B–C bond phenomena in boron cluster systems. The data obtained can be used to estimate B–C bond strength, which can be useful for studies devoted to the synthesis and properties of boron cluster systems.",
keywords = "carborane, chemical bonding, closo-borate, DFT, ELF, NBO, QTAIM",
author = "Klyukin, {Ilya N.} and Kolbunova, {Anastasia V.} and Novikov, {Alexander S.} and Zhdanov, {Andrey P.} and Zhizhin, {Konstantin Yu} and Kuznetsov, {Nikolay T.}",
note = "Publisher Copyright: {\textcopyright} 2022 by the authors.",
year = "2022",
month = nov,
doi = "10.3390/inorganics10110186",
language = "English",
volume = "10",
journal = "Inorganics",
issn = "2304-6740",
publisher = "MDPI AG",
number = "11",

}

RIS

TY - JOUR

T1 - Theoretical Insight into B–C Chemical Bonding in Closo-Borate [BnHn−1CH3]2− (n = 6, 10, 12) and Monocarborane [CBnHnCH3]− (n = 5, 9, 11) Anions

AU - Klyukin, Ilya N.

AU - Kolbunova, Anastasia V.

AU - Novikov, Alexander S.

AU - Zhdanov, Andrey P.

AU - Zhizhin, Konstantin Yu

AU - Kuznetsov, Nikolay T.

N1 - Publisher Copyright: © 2022 by the authors.

PY - 2022/11

Y1 - 2022/11

N2 - A theoretical investigation of mono-methyl derivatives of closo-borate anions of the general form [BnHnCH3]2– (n = 6, 10, 12) and monocarboranes [HCBnHnCH3]− (n = 5, 9, 11) was carried out. An analysis of the main bonding descriptors of exo-polyhedral B–C bonds was performed using the QTAIM (quantum theory of “Atoms in Molecules”), ELF (electron localisation function), NBOs (natural bond orbitals) analyses and several other approaches for the estimation of B–C bond orders (viz. Laplacian bond order (LBO), fuzzy bond order (FBO) and Mayer and Wiberg formalisms). Based on the data obtained on electron density descriptors, it can be concluded that orbital interaction increases with increasing boron cluster size. The present investigation provides a better understanding of exo-polyhedral B–C bond phenomena in boron cluster systems. The data obtained can be used to estimate B–C bond strength, which can be useful for studies devoted to the synthesis and properties of boron cluster systems.

AB - A theoretical investigation of mono-methyl derivatives of closo-borate anions of the general form [BnHnCH3]2– (n = 6, 10, 12) and monocarboranes [HCBnHnCH3]− (n = 5, 9, 11) was carried out. An analysis of the main bonding descriptors of exo-polyhedral B–C bonds was performed using the QTAIM (quantum theory of “Atoms in Molecules”), ELF (electron localisation function), NBOs (natural bond orbitals) analyses and several other approaches for the estimation of B–C bond orders (viz. Laplacian bond order (LBO), fuzzy bond order (FBO) and Mayer and Wiberg formalisms). Based on the data obtained on electron density descriptors, it can be concluded that orbital interaction increases with increasing boron cluster size. The present investigation provides a better understanding of exo-polyhedral B–C bond phenomena in boron cluster systems. The data obtained can be used to estimate B–C bond strength, which can be useful for studies devoted to the synthesis and properties of boron cluster systems.

KW - carborane

KW - chemical bonding

KW - closo-borate

KW - DFT

KW - ELF

KW - NBO

KW - QTAIM

UR - http://www.scopus.com/inward/record.url?scp=85141659172&partnerID=8YFLogxK

UR - https://www.mendeley.com/catalogue/05ea7ee8-d704-3f8d-878d-ed715719fd87/

U2 - 10.3390/inorganics10110186

DO - 10.3390/inorganics10110186

M3 - Article

AN - SCOPUS:85141659172

VL - 10

JO - Inorganics

JF - Inorganics

SN - 2304-6740

IS - 11

M1 - 186

ER -

ID: 101343843