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

Ilya Nikolaevich Klyukin 1, 2
Ilya Nikolaevich Klyukin
, 
Alexander S Novikov 3
Alexander S Novikov
, 
Andrey Petrovich Zhdanov 1
Andrey Petrovich Zhdanov
,  , 
Nikolai Timofeevich Kuznetsov 1
Nikolai Timofeevich Kuznetsov
10.1016/j.mencom.2020.01.029
Published 2019-12-30
Communication , Volume 30, Issue 1, 88-90
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Klyukin I. N. et al. Theoretical study of monocarbonyl derivatives of closo-borate anions [BnHn–1CO]– (n=6, 10, 12): bonding and reactivity analysis // Mendeleev Communications. 2019. Vol. 30. No. 1. pp. 88-90.
GOST all authors (up to 50) Copy
Klyukin I. N., Novikov A. S., Zhdanov A. P., Zhizhin K. Y., Kuznetsov N. T. Theoretical study of monocarbonyl derivatives of closo-borate anions [BnHn–1CO]– (n=6, 10, 12): bonding and reactivity analysis // Mendeleev Communications. 2019. Vol. 30. No. 1. pp. 88-90.
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TY - JOUR
DO - 10.1016/j.mencom.2020.01.029
UR - https://mendcomm.colab.ws/publications/10.1016/j.mencom.2020.01.029
TI - Theoretical study of monocarbonyl derivatives of closo-borate anions [BnHn–1CO]– (n=6, 10, 12): bonding and reactivity analysis
T2 - Mendeleev Communications
AU - Klyukin, Ilya Nikolaevich
AU - Novikov, Alexander S
AU - Zhdanov, Andrey Petrovich
AU - Zhizhin, Konstantin Yur'evich
AU - Kuznetsov, Nikolai Timofeevich
PY - 2019
DA - 2019/12/30
PB - Mendeleev Communications
SP - 88-90
IS - 1
VL - 30
ER -
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@article{2019_Klyukin,
author = {Ilya Nikolaevich Klyukin and Alexander S Novikov and Andrey Petrovich Zhdanov and Konstantin Yur'evich Zhizhin and Nikolai Timofeevich Kuznetsov},
title = {Theoretical study of monocarbonyl derivatives of closo-borate anions [BnHn–1CO]– (n=6, 10, 12): bonding and reactivity analysis},
journal = {Mendeleev Communications},
year = {2019},
volume = {30},
publisher = {Mendeleev Communications},
month = {Dec},
url = {https://mendcomm.colab.ws/publications/10.1016/j.mencom.2020.01.029},
number = {1},
pages = {88--90},
doi = {10.1016/j.mencom.2020.01.029}
}
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Klyukin, Ilya Nikolaevich, et al. “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, Dec. 2019, pp. 88-90. https://mendcomm.colab.ws/publications/10.1016/j.mencom.2020.01.029.

Keywords

closo-borate anions
carbonyl derivatives
DFT
QTAIM analysis
reactivity descriptors

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).

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