Chlorination of IPR C100 Fullerene Affords Unconventional C96Cl20 with a Nonclassical Cage Containing Three Heptagons |
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| Authors: | Prof?Dr Shangfeng Yang Song Wang Prof?Dr Erhard Kemnitz Prof?Dr Sergey I Troyanov |
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| Institution: | 1. Hefei National Laboratory for Physical Sciences at Microscale, CAS Key Laboratory of Materials for Energy Conversion, Department of Materials Science and Engineering, University of Science and Technology of China, Hefei 230026 (China);2. Institute of Chemistry, Humboldt University Berlin, Brook‐Taylor‐Strasse2, 12489 Berlin (Germany);3. Department of Chemistry, Moscow State University, 119991 Moscow, Leninskie gory (Russia) |
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| Abstract: | Chlorination of C100 fullerene with a mixture of VCl4 and SbCl5 afforded C96Cl20 with a strongly unconventional structure. In contrast to the classical fullerenes containing only hexagonal and pentagonal rings, the C96 cage contains three heptagonal rings and, therefore, should be classified as a fullerene with a nonclassical cage (NCC). There are several types of pentagon fusions in the C96 cage including pentagon pairs and pentagon triples. The three‐step pathway from isolated‐pentagon‐rule (IPR) C100 to C96(NCC‐3hp) includes two C2 losses, which create two cage heptagons, and one Stone–Wales rotation under formation of the third heptagon. Structural reconstruction established C100 isomer no. 18 from 450 topologically possible IPR isomers as the starting C100 fullerene. Until now, no pristine C100 isomers have been confirmed based on the experimental results. |
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| Keywords: | chlorination density functional theory giant fullerenes nonclassical fullerenes structure elucidation |
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