Planar tetracoordinate carbons with a double bond in CAl3E clusters

被引：59

作者：

Cui, Zhong-hua ^{[1
]}

Ding, Yi-hong ^{[1
]}

Luis Cabellos, Jose ^{[2
]}

Osorio, Edison ^{[3
]}

Islas, Rafael ^{[4
]}

Restrepo, Albeiro ^{[5
]}

Merino, Gabriel ^{[2
]}

机构：

[1] Jilin Univ, Inst Theoret Chem, State Key Lab Theoret & Computat Chem, Changchun 130023, Peoples R China

[2] Ctr Invest & Estudios Avanzados Unidad Merida, Dept Fis Aplicada, Merida 97310, Yuc, Mexico

[3] Fdn Univ Luis Amigo, Dept Ciencias Basicas, Medellin, Colombia

[4] Univ Andres Bello, Fac Ciencias Exactas, Dept Ciencias Quim, Santiago, Chile

[5] Univ Antioquia UdeA, Inst Quim, Medellin, Colombia

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2015年 / 17卷 / 14期

基金：

中国国家自然科学基金;

关键词：

INDUCED MAGNETIC-FIELD; PENTACOORDINATE CARBON; DENSITY; MOLECULES; CHEMISTRY; ARSAALKENES; DERIVATIVES; BORON;

D O I：

10.1039/c4cp05707d

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

页码：8769 / 8775

页数：7

共 41 条

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