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., 2020, Volume 30, Issue 1,Pages 88

This article is cited in 15 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

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.

Language: English

DOI: 10.1016/j.mencom.2020.01.029

	*Supplementary materials:*
		Supplementary_data_1.pdf	983.3 Kb