Issue 6, 2016

Planar tetracoordinate carbon species CLi3E with 12-valence-electrons

Abstract

We exhibit theoretically a series of 12-valence-electron pentaatomic species CLi3E (E = N, P, As, Sb, Bi) and CLi3E+ (E = O, S, Se, Te, Po). The analyses of potential energy surfaces indicate that the C2v structures with a planar tetracoordinate carbon are the global minimum in these species except for E = N, P. A localized C[double bond, length as m-dash]E double bond is found in the planar tetracoordinate carbon species. The molecular orbitals and the valence populations reveal that the C[double bond, length as m-dash]E double bonds in CLi3E are different from those in CLi3E+. The thermodynamic and kinetic calculations show that some of the planar tetracoordinate carbon species are stable and are likely to exist in the gas phase.

Graphical abstract: Planar tetracoordinate carbon species CLi3E with 12-valence-electrons

Supplementary files

Article information

Article type
Paper
Submitted
09 Oct 2015
Accepted
12 Jan 2016
First published
15 Jan 2016

Phys. Chem. Chem. Phys., 2016,18, 4589-4593

Planar tetracoordinate carbon species CLi3E with 12-valence-electrons

J. Guo, H. Chai, Q. Duan, J. Qin, X. Shen, D. Jiang, J. Hou, B. Yan, Z. Li, F. Gu and Q. Li, Phys. Chem. Chem. Phys., 2016, 18, 4589 DOI: 10.1039/C5CP06081H

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