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Theoretical study of monocarbonyl derivatives of closo-borate anions [BnHn–1CO]– (n = 6, 10, 12): bonding and reactivity analysis. / Klyukin, Ilya N.; Novikov, Alexander S.; Zhdanov, Andrey P.; Zhizhin, Konstantin Yu.; Kuznetsov, Nikolay T.

In: Mendeleev Communications , Vol. 30, No. 1, 2020, p. 88-90.

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

Harvard

Klyukin, IN, Novikov, AS, Zhdanov, AP, Zhizhin, KY & Kuznetsov, NT 2020, 'Theoretical study of monocarbonyl derivatives of closo-borate anions [BnHn–1CO]– (n = 6, 10, 12): bonding and reactivity analysis', Mendeleev Communications , vol. 30, no. 1, pp. 88-90. https://doi.org/10.1016/j.mencom.2020.01.029

APA

Klyukin, I. N., Novikov, A. S., Zhdanov, A. P., Zhizhin, K. Y., & Kuznetsov, N. T. (2020). Theoretical study of monocarbonyl derivatives of closo-borate anions [BnHn–1CO]– (n = 6, 10, 12): bonding and reactivity analysis. Mendeleev Communications , 30(1), 88-90. https://doi.org/10.1016/j.mencom.2020.01.029

Vancouver

Klyukin IN, Novikov AS, Zhdanov AP, Zhizhin KY, Kuznetsov NT. Theoretical study of monocarbonyl derivatives of closo-borate anions [BnHn–1CO]– (n = 6, 10, 12): bonding and reactivity analysis. Mendeleev Communications . 2020;30(1):88-90. https://doi.org/10.1016/j.mencom.2020.01.029

Author

Klyukin, Ilya N. ; Novikov, Alexander S. ; Zhdanov, Andrey P. ; Zhizhin, Konstantin Yu. ; Kuznetsov, Nikolay T. / Theoretical study of monocarbonyl derivatives of closo-borate anions [BnHn–1CO]– (n = 6, 10, 12): bonding and reactivity analysis. In: Mendeleev Communications . 2020 ; Vol. 30, No. 1. pp. 88-90.

BibTeX

@article{5ca820b6262b41818fc690ac82f6df9d,
title = "Theoretical study of monocarbonyl derivatives of closo-borate anions [BnHn–1CO]– (n = 6, 10, 12): bonding and reactivity analysis",
abstract = "The structure, bonding, and reactivity of the monocarbonyl derivatives of closo-borate anions [BnHn–1CO]– (n = 6, 10, 12) have been analyzed. The B–B, B–H, B–C and C–O bonding interactions in such anions have been theoretically examined using the Quantum Theory of Atoms in Molecules (QTAIM). Several local and integral topological properties of the electron density involved in these interactions have been computed, and different chemical reactivity descriptors have been calculated via conceptual density functional theory (DFT).",
keywords = "carbonyl derivatives, closo-borate anions, DFT, QTAIM analysis, reactivity descriptors, COMPLEXES, B-C",
author = "Klyukin, {Ilya N.} and Novikov, {Alexander S.} and Zhdanov, {Andrey P.} and Zhizhin, {Konstantin Yu.} and Kuznetsov, {Nikolay T.}",
year = "2020",
doi = "10.1016/j.mencom.2020.01.029",
language = "English",
volume = "30",
pages = "88--90",
journal = "Mendeleev Communications",
issn = "0959-9436",
publisher = "Elsevier",
number = "1",

}

RIS

TY - JOUR

T1 - Theoretical study of monocarbonyl derivatives of closo-borate anions [BnHn–1CO]– (n = 6, 10, 12): bonding and reactivity analysis

AU - Klyukin, Ilya N.

AU - Novikov, Alexander S.

AU - Zhdanov, Andrey P.

AU - Zhizhin, Konstantin Yu.

AU - Kuznetsov, Nikolay T.

PY - 2020

Y1 - 2020

N2 - The structure, bonding, and reactivity of the monocarbonyl derivatives of closo-borate anions [BnHn–1CO]– (n = 6, 10, 12) have been analyzed. The B–B, B–H, B–C and C–O bonding interactions in such anions have been theoretically examined using the Quantum Theory of Atoms in Molecules (QTAIM). Several local and integral topological properties of the electron density involved in these interactions have been computed, and different chemical reactivity descriptors have been calculated via conceptual density functional theory (DFT).

AB - The structure, bonding, and reactivity of the monocarbonyl derivatives of closo-borate anions [BnHn–1CO]– (n = 6, 10, 12) have been analyzed. The B–B, B–H, B–C and C–O bonding interactions in such anions have been theoretically examined using the Quantum Theory of Atoms in Molecules (QTAIM). Several local and integral topological properties of the electron density involved in these interactions have been computed, and different chemical reactivity descriptors have been calculated via conceptual density functional theory (DFT).

KW - carbonyl derivatives

KW - closo-borate anions

KW - DFT

KW - QTAIM analysis

KW - reactivity descriptors

KW - COMPLEXES

KW - B-C

UR - http://www.scopus.com/inward/record.url?scp=85079882856&partnerID=8YFLogxK

UR - https://www.mendeley.com/catalogue/394848dd-62ce-32b7-ad48-1d0a7b937737/

U2 - 10.1016/j.mencom.2020.01.029

DO - 10.1016/j.mencom.2020.01.029

M3 - Article

AN - SCOPUS:85079882856

VL - 30

SP - 88

EP - 90

JO - Mendeleev Communications

JF - Mendeleev Communications

SN - 0959-9436

IS - 1

ER -

ID: 52071565