Exohedrally stabilized C70 isomer with adjacent pentagons characterized by crystallography
| العنوان: | Exohedrally stabilized C70 isomer with adjacent pentagons characterized by crystallography |
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| المؤلفون: | Yuan-Zhi Tan, Lan-Sun Zheng, Rong-Bin Huang, Su-Yuan Xie, Xin Lu, Ming-Yue Du, Jia Li, Shui-Chao Lin |
| المصدر: | Chemical Science. 4:2967 |
| بيانات النشر: | Royal Society of Chemistry (RSC), 2013. |
| سنة النشر: | 2013 |
| مصطلحات موضوعية: | Turn (biochemistry), chemistry.chemical_compound, Crystallography, Buckminsterfullerene, Chemistry, Stereochemistry, Molecule, Aromaticity, Theoretical research, General Chemistry, Single crystal, Derivative (chemistry) |
| الوصف: | 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 Kekule 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. |
| تدمد: | 2041-6539 2041-6520 |
| URL الوصول: | https://explore.openaire.eu/search/publication?articleId=doi_________::9b10c2cd240ff60530aa590b5bd79d45 https://doi.org/10.1039/c3sc50141h |
| حقوق: | OPEN |
| رقم الأكسشن: | edsair.doi...........9b10c2cd240ff60530aa590b5bd79d45 |
| قاعدة البيانات: | OpenAIRE |
| تدمد: | 20416539 20416520 |
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