Exohedrally stabilized C-70 isomer with adjacent pentagons characterized by crystallography

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	Exohedrally stabilized C-70 isomer with adjacent pentagons characterized by crystallography
	Tan, Yuan-Zhi ; Li, Jia ; Du, Ming-Yue ; Lin, Shui-Chao ; Xie, Su-Yuan ; Lu, Xin ; Huang, Rong-Bin ; Zheng, Lan-Sun ; Xie SY(谢素原) ; Huang RB(黄荣彬) ; Zheng LS(郑兰荪)
刊名	http://dx.doi.org/10.1039/c3sc50141h
	2013
关键词	FULLERENE CAGE CARBON CAGE CHLORINATION MOLECULES C-60 BUCKMINSTERFULLERENE CHLOROFULLERENES C-56 IPR
英文摘要	NSFC [21031004, U1205111, 21021061]; All C-70 isomers other than the well-known D-5h-symmetric C-70 (#8149) are highly elusive due to their defiance of the isolated pentagon rule (IPR), and, in turn, have long been underrated for years. Here we show a non-IPR hollow C-70 (#8064) with C-2-symmetry stabilized by exohedral chlorination as (C70Cl10)-C-#8064. Its connectivity with two pairs of fused pentagons was determined unambiguously by single crystal X-ray diffraction analysis. Based on the geometric criterion in terms of the pyramidalization angle as well as theoretical computations on the Kekule structure and the negative nucleus independent chemical shift, the exohedral stabilization of the labile C-#8064(70) is rationalized by releasing the local strain relevant to the fused pentagons and achieving the aromaticity of the remaining sp(2)-hybridized carbon framework in the exohedral derivative of C-#8064(70). This new entrant in the C-70 family, in addition to two previously reported non-IPR isomers (by Yang, Dunsch et al. for Sc3N@C-#7854(70) and by Echegoyen et al. for Sc2S@C-#7892(70)), provides valuable opportunities for experimental and theoretical research involving non-IPR isomers of C-70 beyond the common D-5h-C-70.
语种	英语
出版者	ROYAL SOC CHEMISTRY
内容类型	期刊论文
源URL	[http://dspace.xmu.edu.cn/handle/2288/88769]
专题	化学化工－已发表论文
推荐引用方式 GB/T 7714	Tan, Yuan-Zhi,Li, Jia,Du, Ming-Yue,et al. Exohedrally stabilized C-70 isomer with adjacent pentagons characterized by crystallography[J]. http://dx.doi.org/10.1039/c3sc50141h,2013.
APA	Tan, Yuan-Zhi.,Li, Jia.,Du, Ming-Yue.,Lin, Shui-Chao.,Xie, Su-Yuan.,...&郑兰荪.(2013).Exohedrally stabilized C-70 isomer with adjacent pentagons characterized by crystallography.http://dx.doi.org/10.1039/c3sc50141h.
MLA	Tan, Yuan-Zhi,et al."Exohedrally stabilized C-70 isomer with adjacent pentagons characterized by crystallography".http://dx.doi.org/10.1039/c3sc50141h (2013).