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Theoretical investigation of CB5H6(Hfac) and CB5H5(H2) carboranes: Combined MO and QTAIM analysis. / Klyukin, Ilya N.; Kolbunova, Anastasia V.; Novikov, Alexander S.; Zhizhin, Konstantin Yu.; Kuznetsov, Nikolay T.

In: Computational and Theoretical Chemistry, Vol. 1231, 114434, 01.2024.

Research output: Contribution to journal › Article › peer-review

Harvard

Klyukin, IN, Kolbunova, AV, Novikov, AS, Zhizhin, KY & Kuznetsov, NT 2024, 'Theoretical investigation of CB5H6(Hfac) and CB5H5(H2) carboranes: Combined MO and QTAIM analysis', Computational and Theoretical Chemistry, vol. 1231, 114434. https://doi.org/10.1016/j.comptc.2023.114434

APA

Klyukin, I. N., Kolbunova, A. V., Novikov, A. S., Zhizhin, K. Y., & Kuznetsov, N. T. (2024). Theoretical investigation of CB5H6(Hfac) and CB5H5(H2) carboranes: Combined MO and QTAIM analysis. Computational and Theoretical Chemistry, 1231, [114434]. https://doi.org/10.1016/j.comptc.2023.114434

Vancouver

Klyukin IN, Kolbunova AV, Novikov AS, Zhizhin KY, Kuznetsov NT. Theoretical investigation of CB5H6(Hfac) and CB5H5(H2) carboranes: Combined MO and QTAIM analysis. Computational and Theoretical Chemistry. 2024 Jan;1231. 114434. https://doi.org/10.1016/j.comptc.2023.114434

Author

Klyukin, Ilya N. ; Kolbunova, Anastasia V. ; Novikov, Alexander S. ; Zhizhin, Konstantin Yu. ; Kuznetsov, Nikolay T. / Theoretical investigation of CB5H6(Hfac) and CB5H5(H2) carboranes: Combined MO and QTAIM analysis. In: Computational and Theoretical Chemistry. 2024 ; Vol. 1231.

BibTeX

@article{4cc553c095cf47f6b48dc4fb4eed371a,
title = "Theoretical investigation of CB5H6(Hfac) and CB5H5(H2) carboranes: Combined MO and QTAIM analysis",
abstract = "Anion [CB5H6]– is suitable object for molecular modeling of carborane properties. Its protonated form CB5H6(Hfac) has been of special interest to researchers for several decades. One of the reasons of such interest is the nature of chemical bonding between additional Hfac and cluster cage. In present research, the nature of given interaction was investigated with the analysis of molecular orbitals and topology of electron density. This combined analysis allows to rigorous and clear representation of bonding nature between Hfac and cluster cage. CB5H6(Hfac) can be isomerized to systems in which boron atom attached to two hydrogen atoms CB5H5(H2). The electronic structure of CB5H5(H2) was also investigated in detail in present study. CB5H6(Hfac) and CB5H5(H2) are the key intermediates in EINS (electrophile induced nucleophilic substitution) process. Extensive investigation of structure of these systems gives an insight on EINS substitution process not only in the [CB5H6]– anion, but also for the whole family of carborane systems.",
keywords = "Boron cluster, Carborane, DFT, AdNDP, Molecular orbitals, QTAIM",
author = "Klyukin, {Ilya N.} and Kolbunova, {Anastasia V.} and Novikov, {Alexander S.} and Zhizhin, {Konstantin Yu.} and Kuznetsov, {Nikolay T.}",
year = "2024",
month = jan,
doi = "10.1016/j.comptc.2023.114434",
language = "English",
volume = "1231",
journal = "Computational and Theoretical Chemistry",
issn = "2210-271X",
publisher = "Elsevier",

}

RIS

TY - JOUR

T1 - Theoretical investigation of CB5H6(Hfac) and CB5H5(H2) carboranes: Combined MO and QTAIM analysis

AU - Klyukin, Ilya N.

AU - Kolbunova, Anastasia V.

AU - Novikov, Alexander S.

AU - Zhizhin, Konstantin Yu.

AU - Kuznetsov, Nikolay T.

PY - 2024/1

Y1 - 2024/1

N2 - Anion [CB5H6]– is suitable object for molecular modeling of carborane properties. Its protonated form CB5H6(Hfac) has been of special interest to researchers for several decades. One of the reasons of such interest is the nature of chemical bonding between additional Hfac and cluster cage. In present research, the nature of given interaction was investigated with the analysis of molecular orbitals and topology of electron density. This combined analysis allows to rigorous and clear representation of bonding nature between Hfac and cluster cage. CB5H6(Hfac) can be isomerized to systems in which boron atom attached to two hydrogen atoms CB5H5(H2). The electronic structure of CB5H5(H2) was also investigated in detail in present study. CB5H6(Hfac) and CB5H5(H2) are the key intermediates in EINS (electrophile induced nucleophilic substitution) process. Extensive investigation of structure of these systems gives an insight on EINS substitution process not only in the [CB5H6]– anion, but also for the whole family of carborane systems.

AB - Anion [CB5H6]– is suitable object for molecular modeling of carborane properties. Its protonated form CB5H6(Hfac) has been of special interest to researchers for several decades. One of the reasons of such interest is the nature of chemical bonding between additional Hfac and cluster cage. In present research, the nature of given interaction was investigated with the analysis of molecular orbitals and topology of electron density. This combined analysis allows to rigorous and clear representation of bonding nature between Hfac and cluster cage. CB5H6(Hfac) can be isomerized to systems in which boron atom attached to two hydrogen atoms CB5H5(H2). The electronic structure of CB5H5(H2) was also investigated in detail in present study. CB5H6(Hfac) and CB5H5(H2) are the key intermediates in EINS (electrophile induced nucleophilic substitution) process. Extensive investigation of structure of these systems gives an insight on EINS substitution process not only in the [CB5H6]– anion, but also for the whole family of carborane systems.

KW - Boron cluster

KW - Carborane

KW - DFT

KW - AdNDP

KW - Molecular orbitals

KW - QTAIM

UR - https://www.mendeley.com/catalogue/1a2399fb-2a36-3958-a121-982a91ea8884/

U2 - 10.1016/j.comptc.2023.114434

DO - 10.1016/j.comptc.2023.114434

M3 - Article

VL - 1231

JO - Computational and Theoretical Chemistry

JF - Computational and Theoretical Chemistry

SN - 2210-271X

M1 - 114434

ER -

ID: 117766288