Planar Tetracoordinate Carbons in Allene-Type Structures

Meng Hui Wang; Mesías Orozco-Ic; Luis Leyva-Parra; William Tiznado; Jorge Barroso; Yi Hong Ding; Zhong Hua Cui; Gabriel Merino

doi:10.1021/acs.jpca.1c02002

Planar Tetracoordinate Carbons in Allene-Type Structures

Meng Hui Wang, Mesías Orozco-Ic, Luis Leyva-Parra, William Tiznado, Jorge Barroso, Yi Hong Ding, Zhong Hua Cui, Gabriel Merino

Research output: Contribution to journal › Article › peer-review

Abstract

The exhaustive exploration of the potential energy surfaces of CE2M2 (E = Si-Pb; M = Li and Na) revealed seven global minima containing a planar tetracoordinate carbon (ptC). The design, based on a π-localization strategy, resulted in a ptC with two double bonds forming a linear or a bent allene-type E=C= E motif. The magnetic response of the bent E=C fragments support a σ-aromaticity. The bonding analysis indicated that the ptCs form C-E covalent bonds and C-M electrostatic interactions.

Original language	English
Pages (from-to)	3009-3014
Number of pages	6
Journal	The journal of physical chemistry. A
Volume	125
Issue number	14
DOIs	https://doi.org/10.1021/acs.jpca.1c02002
Publication status	Published - 15 Apr 2021

ASJC Scopus subject areas

Physical and Theoretical Chemistry

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10.1021/acs.jpca.1c02002

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abstract = "The exhaustive exploration of the potential energy surfaces of CE2M2 (E = Si-Pb; M = Li and Na) revealed seven global minima containing a planar tetracoordinate carbon (ptC). The design, based on a π-localization strategy, resulted in a ptC with two double bonds forming a linear or a bent allene-type E=C= E motif. The magnetic response of the bent E=C fragments support a σ-aromaticity. The bonding analysis indicated that the ptCs form C-E covalent bonds and C-M electrostatic interactions.",

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AU - Wang, Meng Hui

AU - Orozco-Ic, Mesías

AU - Leyva-Parra, Luis

AU - Tiznado, William

AU - Barroso, Jorge

AU - Ding, Yi Hong

AU - Cui, Zhong Hua

AU - Merino, Gabriel

PY - 2021/4/15

Y1 - 2021/4/15

N2 - The exhaustive exploration of the potential energy surfaces of CE2M2 (E = Si-Pb; M = Li and Na) revealed seven global minima containing a planar tetracoordinate carbon (ptC). The design, based on a π-localization strategy, resulted in a ptC with two double bonds forming a linear or a bent allene-type E=C= E motif. The magnetic response of the bent E=C fragments support a σ-aromaticity. The bonding analysis indicated that the ptCs form C-E covalent bonds and C-M electrostatic interactions.

AB - The exhaustive exploration of the potential energy surfaces of CE2M2 (E = Si-Pb; M = Li and Na) revealed seven global minima containing a planar tetracoordinate carbon (ptC). The design, based on a π-localization strategy, resulted in a ptC with two double bonds forming a linear or a bent allene-type E=C= E motif. The magnetic response of the bent E=C fragments support a σ-aromaticity. The bonding analysis indicated that the ptCs form C-E covalent bonds and C-M electrostatic interactions.

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JO - Journal of Physical Chemistry A

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SN - 1089-5639

IS - 14

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Planar Tetracoordinate Carbons in Allene-Type Structures

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