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Crystallographic Characterization of Er2C2@C80-88: Cluster Stretching with Cage Elongation
Shuaifeng Hu1, Pei Zhao2, Wangqiang Shen1
1State Key Laboratory of Materials Processing and Die & Mould Technology, School of Materials Science and Engineering , Huazhong University of Science and Technology , 1037 Luoyu Road , Wuhan 430074 , People's Republic of China.
Abstract:
Six dierbium carbide endohedral metallofullerenes have been synthesized and chromatographically isolated. Single-crystal X-ray diffractometry unambiguously ascertains their structures as Er2C2@C2(5)-C80, Er2C2@C(6)-C82, Er2C2@C(15)-C84, Er2C2@C2(9)-C86, Er2C2@C(15)-C86, and Er2C2@C(32)-C88, respectively. The Er···Er distances of the major erbium sites inside the C(6)-C82, C2(5)-C80, C(15)-C84, C(15)-C86, C2(9)-C86, and C(32)-C88 cages are 3.801, 3.860, 4.062, 4.066, 4.307, and 4.372 Å, respectively, which show a linear tendency with an increase in the major axis of the fullerene cages (8.064, 8.238, 8.508, 8.582, 8.815, and 8.953 Å, respectively). Furthermore, the electrochemical and molecular orbital analyses reveal that the redox chemistry of the Er2C2@C80-88 isomers is associated with the carbon cage, which is different from the situations found for typical dimetallofullerenes, such as Y2@C82, Er2@C82-84, and Lu2@C82,86 isomers, which show metal-dependent oxidation processes, indicating the importance of C2 insertion in carbide cluster metallofullerenes.
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