Endohedrally stabilized C-70 isomer with fused pentagons characterized by crystallography
Endohedrally stabilized C-70 isomer with fused pentagons characterized by crystallography
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通过晶体学表征的具有稠合五边形的内嵌稳定 C-70 异构体
DOI：
10.1039/c6dt00074f
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发表时间：
2016
影响因子：
4
通讯作者：
Uhlik Filip
中科院分区：
文献类型：
--
作者：
Feng Lai;Zhang Meirong;Hao Yajuan;Tang Qiangqiang;Chen Ning;Slanina Zdenek;Uhlik Filip
除了传统的D5h（8149）-C70富勒烯外，还有大量违反孤立五边形规则（IPR）的C70异构体。然而，这些非IPR C70富勒烯由于其低稳定性或高反应性而较少被研究。在这项研究中，我们首次报道了一种非常规的内嵌C70富勒烯Sc2O@C2（7892）-C70的X射线结构。几何分析和计算的结合研究进一步揭示了簇和笼之间的离子和共价相互作用，这两者都有助于这种非IPR C70富勒烯的稳定。此外，非IPR富勒烯C2（7892）-C70和IPR富勒烯D5h（8149）-C70之间存在着密切的结构关系，这可能为非IPR富勒烯的形成提供了另一种解释。
Besides the conventional D5h(8149)-C70 fullerene, there are a large number of C70 isomers that violate the isolated pentagon rule (IPR). However, these non-IPR C70 fullerenes have been less investigated owing to their low stabilities or high reactivities. In this study, we report for the first time the X-ray structure of an unconventional endohedral C70 fullerene, Sc2O@C2(7892)-C70. The combined study of geometrical analysis and computation further reveals the ionic and covalent interactions between the cluster and the cage, both of which contribute to the stabilization of this non-IPR C70 fullerene. In addition, a close structural relationship between the non-IPR C2(7892)-C70 and the IPR D5h(8149)-C70 has been demonstrated, which might provide an alternative explanation of the formation of non-IPR fullerenes.