Planar tetracoordinate carbons with a double bond in CAl3E clusters

Physical Chemistry Chemical Physics : PCCP
Zhong-hua CuiGabriel Merino

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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Citations

Jan 23, 2016·Physical Chemistry Chemical Physics : PCCP·Jiayi GuoQianshu Li
Apr 2, 2016·Journal of the American Chemical Society·Haijun ZhangZhongfang Chen
Jun 18, 2017·Chemistry : a European Journal·Maryel ContrerasGabriel Merino
Mar 27, 2018·Chemistry, an Asian Journal·Estefanía RavellGabriel Merino
Apr 28, 2018·Physical Chemistry Chemical Physics : PCCP·Sudip PanGabriel Merino
Aug 11, 2018·Physical Chemistry Chemical Physics : PCCP·A Martín Pendás, E Francisco
Oct 17, 2018·Physical Chemistry Chemical Physics : PCCP·Hai-Feng ZhengYi-Hong Ding
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
Oct 23, 2020·Chemical Communications : Chem Comm·Meng-Hui WangGabriel Merino
Apr 3, 2021·The Journal of Physical Chemistry. a·Meng-Hui WangGabriel Merino
May 28, 2021·Chemical Science·Gabriela Castillo-TorayaGabriel Merino
Jul 3, 2021·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Carlos Emiliano Buelna-GarcíaJose Luis Cabellos
Oct 3, 2018·The Journal of Physical Chemistry. a·Jin-Chang GuoHua-Jin Zhai

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