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	C64Cl8: A Strain-Relief Pattern to Stabilize Fullerenes Containing Triple Directly Fused Pentagons
	Shan, Gui-Juan ; Tan, Yuan-Zhi ; Zhou, Ting ; Zou, Xian-Mei ; Li, Bo-Wei ; Xue, Cong ; Chu, Chen-Xu ; Xie, Su-Yuan ; Huang, Rong-Bin ; Zhen, Lan-Sun ; Zheng LS(郑兰荪)
	2012-09
关键词	aromaticity chlorine fullerenes isolated pentagon rule
英文摘要	Based on Euler’s theorems for mathematically predicting topological structures of convex polyhedral, Ih-symmetric C60 is the smallest fullerene that obeys the isolated pentagon rule (IPR).1 For other fullerenes with less than 70 carbon atoms, it is topologically impossible to have all the pentagons isolated.1 Due to the reduction of π-orbital overlap in the fused pentagons, the IPR-violating fullerenes (non-IPR fullerenes) are highly reactive and thus display meaningful structures and promising properties.2 The energetic cost of a pentagon adjacency, which introduces bond-angle strain into a carbon cage, gives values ranging from 70 to 150 kJ mol−1.3 The structural strain increases with the number of fused pentagons. As a result, the non-IPR fullerene isomer with lowest energy should be the structure with as few pentagon fusions as possible. To stabilize non-IPR fullerenes, the structural strain associated with adjacent pentagons can be released by transforming the carbon atoms at the pentagon fusion from sp2 to sp3 hybridization.4 This is the so-called strain-relief principle for stabilization of a non-IPR fullerene by exohedral derivatization.4 Together with the local aromaticity principle, which states that the most stable derivative of a non-IPR fullerene should have the remaining sp2-hybridized carbon framework be aromatic or conjugated,4 it is useful for predicting possible structures of non-IPR fullerene derivatives.4, 5; National Basic Research 973 Program of China [2011CB935901]; National Nature Science Foundation of China [21031004, 21021061]; NFFTBS [J1030415]
语种	英语
出版者	WILEY-V C H VERLAG GMBH
内容类型	期刊论文
源URL	[http://dx.doi.org/10.1002/asia.201200376]
专题	化学化工－已发表论文
推荐引用方式 GB/T 7714	Shan, Gui-Juan,Tan, Yuan-Zhi,Zhou, Ting,et al. C64Cl8: A Strain-Relief Pattern to Stabilize Fullerenes Containing Triple Directly Fused Pentagons[J],2012.
APA	Shan, Gui-Juan.,Tan, Yuan-Zhi.,Zhou, Ting.,Zou, Xian-Mei.,Li, Bo-Wei.,...&郑兰荪.(2012).C64Cl8: A Strain-Relief Pattern to Stabilize Fullerenes Containing Triple Directly Fused Pentagons..
MLA	Shan, Gui-Juan,et al."C64Cl8: A Strain-Relief Pattern to Stabilize Fullerenes Containing Triple Directly Fused Pentagons".(2012).

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