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

Tatyana N Gribanova 1
Tatyana N Gribanova
, 
Ruslan Mikhailovich Minyaev 1
Ruslan Mikhailovich Minyaev
, 
Vladimir Isaakovich Minkin 1
Vladimir Isaakovich Minkin
10.1016/j.mencom.2022.05.002
Published 2022-04-29
Communication , Volume 32, Issue 3, 298-301
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Gribanova T. N., Minyaev R. M., Minkin V. I. A new 3D-aromatic organoboron species on the basis of CB6 unit: Two states of carbon hypercoordination and structural isomerism of non-classical forms // Mendeleev Communications. 2022. Vol. 32. No. 3. pp. 298-301.
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Gribanova T. N., Minyaev R. M., Minkin V. I. A new 3D-aromatic organoboron species on the basis of CB6 unit: Two states of carbon hypercoordination and structural isomerism of non-classical forms // Mendeleev Communications. 2022. Vol. 32. No. 3. pp. 298-301.
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TY - JOUR
DO - 10.1016/j.mencom.2022.05.002
UR - https://mendcomm.colab.ws/publications/10.1016/j.mencom.2022.05.002
TI - A new 3D-aromatic organoboron species on the basis of CB6 unit: Two states of carbon hypercoordination and structural isomerism of non-classical forms
T2 - Mendeleev Communications
AU - Gribanova, Tatyana N
AU - Minyaev, Ruslan Mikhailovich
AU - Minkin, Vladimir Isaakovich
PY - 2022
DA - 2022/04/29
PB - Mendeleev Communications
SP - 298-301
IS - 3
VL - 32
ER -
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@article{2022_Gribanova,
author = {Tatyana N Gribanova and Ruslan Mikhailovich Minyaev and Vladimir Isaakovich Minkin},
title = {A new 3D-aromatic organoboron species on the basis of CB6 unit: Two states of carbon hypercoordination and structural isomerism of non-classical forms},
journal = {Mendeleev Communications},
year = {2022},
volume = {32},
publisher = {Mendeleev Communications},
month = {Apr},
url = {https://mendcomm.colab.ws/publications/10.1016/j.mencom.2022.05.002},
number = {3},
pages = {298--301},
doi = {10.1016/j.mencom.2022.05.002}
}
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Gribanova, Tatyana N., et al. “A new 3D-aromatic organoboron species on the basis of CB6 unit: Two states of carbon hypercoordination and structural isomerism of non-classical forms.” Mendeleev Communications, vol. 32, no. 3, Apr. 2022, pp. 298-301. https://mendcomm.colab.ws/publications/10.1016/j.mencom.2022.05.002.

Keywords

Hypercoordinated carbon
Non-classical structures
organoboron compounds
quantum-chemical calculations
Three- dimensional aromaticity

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.

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