T. N. Gribanova, R. M. Minyaev, V. I. Minkin, “A new 3D-aromatic organoboron species on the basis of CB<sub>6</sub> unit: Two states of carbon hypercoordination and structural isomerism of non-classical forms”, Mendeleev Commun., 2022, Volume 32, Issue 3,Pages <nobr>298

Communications

A new 3D-aromatic organoboron species on the basis of CB₆ unit: Two states of carbon hypercoordination and structural isomerism of non-classical forms

T. N. Gribanova, R. M. Minyaev, V. I. Minkin

Institute of Physical and Organic Chemistry, Southern Federal University, Rostov-on-Don, Russian Federation

Abstract: Calculations using the DFT B3LYP/6-311+G(df,2p) and wb97XD/6-311+G(df,2p) methods predict the stability of a new three-dimensional aromatic organoboron species based on the CB₆ unit. Derived systems containing carbon atoms in two hypercoordination states (planar hexacoordination and inverted-umbrella heptacoordination) can be used as building blocks for constructing various stable condensed systems with many hypercoordinated carbon centers.

Keywords: Organoboron compounds, Quantum-chemical calculations, Non-classical structures, Hypercoordinated carbon, Three- dimensional aromaticity.

Language: English

DOI: 10.1016/j.mencom.2022.05.002

	*Supplementary materials:*
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