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Exohedrally stabilized C₇₀ isomer with adjacent pentagons characterized by crystallography

Content Provider	Royal Society of Chemistry (RSC)
Author	Li, Jia Lin, Shui-Chao Zheng, Lan-Sun Du, Ming-Yue Tan, Yuan-Zhi Huang, Rong-Bin Lu, Xin Xie, Su-Yuan
Copyright Year	2013
Abstract	All C70 isomers other than the well-known D5h-symmetric C70 (#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 C70 (#8064) with C2-symmetry stabilized by exohedral chlorination as #8064C70Cl10. 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 Kekulé structure and the negative nucleus independent chemical shift, the exohedral stabilization of the labile #8064C70 is rationalized by releasing the local strain relevant to the fused pentagons and achieving the aromaticity of the remaining sp2-hybridized carbon framework in the exohedral derivative of #8064C70. This new entrant in the C70 family, in addition to two previously reported non-IPR isomers (by Yang, Dunsch et al. for Sc3N@#7854C70 and by Echegoyen et al. for Sc2S@#7892C70), provides valuable opportunities for experimental and theoretical research involving non-IPR isomers of C70 beyond the common D5h-C70.
Starting Page	2967
Ending Page	2970
Page Count	4
File Format	HTM / HTML PDF
ISSN	20416520
Volume Number	4
Issue Number	7
Journal	Chemical Science
DOI	10.1039/c3sc50141h
Language	English
Publisher	Royal Society of Chemistry
Access Restriction	Open
Subject Keyword	X-ray crystallography Trigonal planar molecular geometry Chemical shift Aromaticity Dunsch Yang Echegoyen Pentagon August Kekulé Carbon C70 fullerene
Content Type	Text
Resource Type	Article
Subject	Chemistry

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