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Popular C82 Fullerene Cage Encapsulating a Divalent Metal Ion Sm2+: Structure and Electrochemistry

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journal contribution
posted on 02.03.2015, 00:00 by Ziqi Hu, Yajuan Hao, Zdeněk Slanina, Zhenggen Gu, Zujin Shi, Filip Uhlík, Yunfeng Zhao, Lai Feng
Two Sm@C82 isomers have been well characterized for the first time by means of 13C NMR spectroscopy, and their structures were unambiguously determined as Sm@C2v(9)-C82 and Sm@C3v(7)-C82, respectively. A combined study of single crystal X-ray diffraction and theoretical calculations suggest that in Sm@C2v(9)-C82 the preferred Sm2+ ion position shall be located in a region slightly off the C2 axis of C2v(9)-C82. Moreover, the electrochemical surveys on these Sm@C82 isomers reveal that their redox activities are mainly determined by the properties of their carbon cages.