I. N. Klyukin, A. S. Novikov, A. P. Zhdanov, K. Yu. Zhizhin, N. T. Kuznetsov, “Theoretical study of monocarbonyl derivatives of closo-borate anions [BnHn–1CO]– (n=6, 10, 12): bonding and reactivity analysis”, Mendeleev Commun., 30:1 (2020), 88

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Mendeleev Communications, 2020, Volume 30, Issue 1, Pages 88–90
DOI: https://doi.org/10.1016/j.mencom.2020.01.029 (Mi mendc1110)

This article is cited in 16 scientific papers (total in 16 papers)

Communications

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

I. N. Klyukin^ab, A. S. Novikov^c, A. P. Zhdanov^a, K. Yu. Zhizhin^a, N. T. Kuznetsov^a

^a N.S. Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences, Moscow, Russian Federation
^b St. Petersburg State Institute of Technology (Technical University), St. Petersburg, Russian Federation
^c Institute of Chemistry, St. Petersburg State University, St. Petersburg, Russian Federation

Full-text PDF (431 kB) Citations (16) Supplementary materials

DOI: https://doi.org/10.1016/j.mencom.2020.01.029

Graphic abstract: Theoretical study of monocarbonyl derivatives of <i>closo</i>-borate anions [B<sub><i>n</i></sub>H<sub><i>n</i>–1</sub>CO]<sup>–</sup> (<i>n</i>=6, 10, 12): bonding and reactivity analysis

Abstract: The structure, bonding, and reactivity of the monocarbonyl derivatives of closo-borate anions [B_nH_n–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: DFT, closo-borate anions, reactivity descriptors, QTAIM analysis, carbonyl derivatives.

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Document Type: Article

Language: English

*Supplementary materials:*
		Supplementary_data_1.pdf	(983.3 Kb)

Citation: I. N. Klyukin, A. S. Novikov, A. P. Zhdanov, K. Yu. Zhizhin, N. T. Kuznetsov, “Theoretical study of monocarbonyl derivatives of closo-borate anions [B_nH_n–1CO]^– (n=6, 10, 12): bonding and reactivity analysis”, Mendeleev Commun., 30:1 (2020), 88–90

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