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Cui ZH, Ding YH, Cabellos JL, et al. Planar tetracoordinate carbons with a double bond in CAl3E clusters. Phys Chem Chem Phys. 2015;17(14):8769-75doi: 10.1039/c4cp05707d.
Cui, Z. H., Ding, Y. H., Cabellos, J. L., Osorio, E., Islas, R., Restrepo, A., & Merino, G. (2015). Planar tetracoordinate carbons with a double bond in CAl3E clusters. Physical chemistry chemical physics : PCCP, 17(14), 8769-75. https://doi.org/10.1039/c4cp05707d
Cui, Zhong-Hua, et al. "Planar tetracoordinate carbons with a double bond in CAl3E clusters." Physical chemistry chemical physics : PCCP vol. 17,14 (2015): 8769-75. doi: https://doi.org/10.1039/c4cp05707d
Cui ZH, Ding YH, Cabellos JL, Osorio E, Islas R, Restrepo A, Merino G. Planar tetracoordinate carbons with a double bond in CAl3E clusters. Phys Chem Chem Phys. 2015 Apr 14;17(14):8769-75. doi: 10.1039/c4cp05707d. Epub 2015 Mar 05. PMID: 25739866.
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Phys Chem Chem Phys. 2015 Apr 14;17(14):8769-75. doi: 10.1039/c4cp05707d. Epub 2015 Mar 05.

Planar tetracoordinate carbons with a double bond in CAl3E clusters.

Physical chemistry chemical physics : PCCP

Zhong-Hua Cui, Yi-Hong Ding, José Luis Cabellos, Edison Osorio, Rafael Islas, Albeiro Restrepo, Gabriel Merino

Affiliations

  1. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, People's Republic of China. [email protected].

PMID: 25739866 DOI: 10.1039/c4cp05707d

Abstract

The potential energy surfaces of a series of clusters with the formula CAl3E (E = P, As, Sb, Bi) are systematically explored using density functional theory and high level ab initio calculations. The global minimum structure of these clusters contains a planar tetracoordinate carbon atom. The presence of a C=E double bond is supported by the Wiberg bond indices, the adaptive natural density partitioning analysis, and the magnetic response. Our results show that these planar tetracoordinate carbon clusters are both thermodynamically and kinetically viable species in the gas phase.

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