Planar Tetracoordinate Carbon versus Planar Tetracoordinate Boron: The Case of CB4 and Its Cation

被引：108
作者：
Cui, Zhong-hua [1 ]
Contreras, Maryel [2 ]
Ding, Yi-hong [1 ]
Merino, Gabriel [2 ]
机构：
[1] Jilin Univ, Inst Theoret Chem, State Key Lab Theoret & Computat Chem, Changchun 130023, Peoples R China
[2] Univ Guanajuato, Dept Quim, Guanajuato 36050, Mexico
来源：
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 2011年 / 133卷 / 34期
基金：
中国国家自然科学基金;
关键词：
PENTACOORDINATE CARBONS; HEXACOORDINATE CARBON; AB-INITIO; PHOTOELECTRON-SPECTROSCOPY; ORGANOBORON COMPOUNDS; MIXED CLUSTERS; BASIS-SET; 10; K; MOLECULES; NANOTUBES;
D O I：
10.1021/ja203682a
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
In this study, we analyzed CB4 and its cation, CB4+. Using CCSD(T)/aug-cc-pVQZ//CCSD(T)/aug-cc-pVTZ quantum-chemical calculations, we found that the neutral molecule is in accord with the results of Boldyrev and Wang, having a C-s global minimum with a planar tricoordinate carbon structure, contradicting previous studies. In contrast, CB4+, which was reported by an early mass spectroscopic study, has a planar tetracoordinate carbon (ptC) atom, demonstrating that a modification of the charge can promote the stabilization of a ptC structure.
引用
收藏
页码：13228 / 13231
页数：4
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