Chlorination‐Promoted Skeletal‐Cage Transformations of C88 Fullerene by C2 Losses and a CC Bond Rotation |
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| Authors: | Prof?Dr Shangfeng Yang Dr Tao Wei Dr Kerstin Scheurell Prof?Dr Erhard Kemnitz Prof?Dr Sergey I Troyanov |
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| Institution: | 1. CAS Key Laboratory of Materials for Energy Conversion & Department of Material Science and Engineering, University of Science and Technology of China (USTC), Hefei, 230026 (P. R. China);2. Institute of Chemistry, Humboldt University of Berlin, Brook‐Taylor‐Str. 2, 12489 Berlin (Germany);3. Chemistry Department, Moscow State University, 119991 Moscow, Leninskie gory (Russia) |
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| Abstract: | High‐temperature chlorination of fullerene C88 (isomer 33) with VCl4 gives rise to skeletal transformations affording several nonclassical (NC) fullerene chlorides, C86(NC1)Cl24/26 and C84(NC2)Cl26, with one and two heptagons, respectively, in the carbon cages. The branched skeletal transformation including C2 losses as well as a Stone–Wales rearrangement has been comprehensively characterized by the structure determination of two intermediates and three final chlorination products. Quantum‐chemical calculations demonstrate that the average energy of the C?Cl bond is significantly increased in chlorides of nonclassical fullerenes with a large number of chlorinated sites of pentagon–pentagon adjacency. |
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| Keywords: | cage transformations chlorination DFT calculations fullerenes structure elucidation |
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