Эта публикация цитируется в 16 статьях

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<sup>a

a</sup> 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

Аннотация: 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).

Ключевые слова: DFT, closo-borate anions, reactivity descriptors, QTAIM analysis, carbonyl derivatives.

Язык публикации: английский

DOI: 10.1016/j.mencom.2020.01.029

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