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	Novel beltlike and tubular structures of boron and carbon clusters containing the planar tetracoordinate carbon: A theoretical study of (C3B2)(n)H-4 (n=2-6) and (C3B2)(n) (n=4-8)
	Sun, Wenxiu（Shaanxi Normal Univ, Sch Chem & Mat Sci） ; Zhang, Congjie（Shaanxi Normal Univ, Sch Chem & Mat Sci） ; Cao, Zexing ; Cao ZX(曹泽星)
	2007-12
英文摘要	By use of the most stable structure Of C3B2H4 as a basic block, we construct two types of novel compounds containing the planar tetracoordinate carbon (ptC), beltlike compounds (C3B2)(n)H-4 (n = 2-6) and tubular compounds (C3B2)(n) (n = 4-8). Equilibrium geometries, vibrational frequencies, and electronic spectra of both series of compounds have been determined by the density functional theory. The results reveal that the same direction arrangement of C2CB2 units with ptC will result in the most stable isomers of (C3B2)(n)H-4 (n = 2-6). Predicted nucleus-independent chemical shift values show that the three-membered rings have aromaticity, whereas the six-membered rings have anti aromaticity. Calculations show that these compounds containing ptC atoms exhibit remarkable size dependence of their highest-occupied molecular orbital-lowest-unoccupied molecular orbital energy gaps and the first excitation energies.
语种	英语
出版者	AMER CHEMICAL SOC
内容类型	期刊论文
源URL	[http://dx.doi.org/doi:10.1021/jp0771522]
专题	化学化工－已发表论文
推荐引用方式 GB/T 7714	Sun, Wenxiu,Zhang, Congjie,Cao, Zexing,et al. Novel beltlike and tubular structures of boron and carbon clusters containing the planar tetracoordinate carbon: A theoretical study of (C3B2)(n)H-4 (n=2-6) and (C3B2)(n) (n=4-8)[J],2007.
APA	Sun, Wenxiu,Zhang, Congjie,Cao, Zexing,&曹泽星.(2007).Novel beltlike and tubular structures of boron and carbon clusters containing the planar tetracoordinate carbon: A theoretical study of (C3B2)(n)H-4 (n=2-6) and (C3B2)(n) (n=4-8)..
MLA	Sun, Wenxiu,et al."Novel beltlike and tubular structures of boron and carbon clusters containing the planar tetracoordinate carbon: A theoretical study of (C3B2)(n)H-4 (n=2-6) and (C3B2)(n) (n=4-8)".(2007).

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