Planar tetracoordinate carbon species CLi3E with 12-valence-electrons

Physical Chemistry Chemical Physics : PCCP
Jiayi GuoQianshu Li

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.

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Citations

Oct 1, 2019·Physical Chemistry Chemical Physics : PCCP·Jin-Chang GuoHua-Jin Zhai
Feb 6, 2020·Physical Chemistry Chemical Physics : PCCP·Hai-Feng ZhengYi-Hong Ding
Oct 31, 2019·Journal of Computational Chemistry·Hai-Feng ZhengYi-Hong Ding
Feb 13, 2018·Physical Chemistry Chemical Physics : PCCP·Jin-Chang GuoHua-Jin Zhai
Apr 3, 2021·The Journal of Physical Chemistry. a·Meng-Hui WangGabriel Merino

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