期刊
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
卷 133, 期 34, 页码 13228-13231出版社
AMER CHEMICAL SOC
DOI: 10.1021/ja203682a
关键词
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资金
- National Key Basic Research and Development Program of China [2010CB327701]
- National Natural Science Foundation of China [20773054, 60977024, 21073074]
- Doctor Foundation of the Ministry of Education [20070183028]
- Excellent Young Teacher Foundation of the Ministry of Education of China
- Excellent Young People Foundation of Jilin Province [20050103]
- Program for New Century Excellent Talents in University (NCET)
- CONACYT [57892]
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.
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