Is C-60 buckminsterfullerene aromatic?

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	Is C-60 buckminsterfullerene aromatic?
	Chen, Zhongfang ; Wu, Judy I. ; Corminboeuf, Clemence ; Bohmann, Jonathan ; Lu, Xin ; Hirsch, Andreas ; Schleyer, Paul von Rague ; Lv X(吕鑫)
刊名	http://dx.doi.org/10.1039/c2cp42146a
	2012
关键词	INDEPENDENT CHEMICAL-SHIFTS CURRENT MAGNETIC-SUSCEPTIBILITY SPHERICAL AROMATICITY ICOSAHEDRAL C-60 RING CURRENTS STABILIZATION ENERGIES AB-INITIO HE-3 NMR FULLERENES MOLECULE
英文摘要	National Science Foundation [EPS-1010094, CHE-105-7466]; DoD Grant [W911NF-12-1-0083]; Alexander von Humboldt Foundation; C-60 does not have "superaromatic'' or even aromatic character, but is a spherically pi antiaromatic and enormously strained species. This explains its very large and positive heat of formation (610 +/- 30 kcal mol(-1)). The pi electron character of C-60 was analyzed by dissected nucleus independent chemical shifts (NICS). The results were employed to examine the scope and limitations of Hirsch's 2(N + 1)(2) spherical aromaticity rule for several globular cages. C-20(2+) (18 pi electrons) and C-60(10+) (50 pi electrons) are spherically pi aromatic, but C-20 (20 pi electrons) and C-60 (60 pi electrons) are spherically pi antiaromatic, due to the high paratropicity of their half-filled pi subshells. Limitations for Hirsch's rule, for clusters with more than 50 pi electrons, are illustrated by e.g. the pi aromaticity of the 66 pi electron C-60(6-) and the lack of pi aromaticity of the 72 pi electron C48N12 and C-60(12-)
语种	英语
出版者	PHYS CHEM CHEM PHYS
内容类型	期刊论文
源URL	[http://dspace.xmu.edu.cn/handle/2288/88371]
专题	化学化工－已发表论文
推荐引用方式 GB/T 7714	Chen, Zhongfang,Wu, Judy I.,Corminboeuf, Clemence,et al. Is C-60 buckminsterfullerene aromatic?[J]. http://dx.doi.org/10.1039/c2cp42146a,2012.
APA	Chen, Zhongfang.,Wu, Judy I..,Corminboeuf, Clemence.,Bohmann, Jonathan.,Lu, Xin.,...&吕鑫.(2012).Is C-60 buckminsterfullerene aromatic?.http://dx.doi.org/10.1039/c2cp42146a.
MLA	Chen, Zhongfang,et al."Is C-60 buckminsterfullerene aromatic?".http://dx.doi.org/10.1039/c2cp42146a (2012).