American Chemical Society
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Two Isolated-Pentagon-Rule Isomers C98(110) and C98(111) Isolated as Trifluoromethylfullerenes C98(CF3)22

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journal contribution
posted on 2021-12-03, 15:35 authored by Nadezhda B. Tamm, Sergey I. Troyanov
The fullerene C98 has 259 topologically possible isomers that obey the isolated-pentagon rule (IPR). In this work, a family of experimentally confirmed IPR isomers of C98 fullerene is extended by the high-performance liquid chromatography isolation and X-ray structural characterization of two trifluoromethyl derivatives, C1-C98(110)­(CF3)22 and C1-C98(111)­(CF3)22. The carbon cages of isomers Cs-C98(110) and Cs-C98(111) differ by a Stone–Wales rotation of only one C–C bond, which results in very similar addition patterns of 22 CF3 groups in the C98(CF3)22 molecules. The stabilizing substructures in both C98(CF3)22 molecules include six benzenoid rings and four isolated CC bonds. Both Cs-C98(110) and Cs-C98(111) belong to the isomers of moderate relative stability among altogether seven IPR isomers of C98 fullerene with experimentally confirmed cage structures.