New Isolated‐Pentagon‐Rule Isomers of Fullerene C96 Captured as Chloro Derivatives

Abstract

Fullerene C96 possesses 187 isomers obeying the isolated pentagon rule (IPR), from which five, nos. 144, 145, 175, 176 and 183, have been confirmed earlier as chloro derivatives, whereas two isomers in pristine form, nos. 3 and 181, have been detected in fullerene soot as adducts with Ni porphyrinates. High‐temperature chlorination of C96‐containing mixtures afforded crystals of several chloro derivatives C96Cl22/24/26 and the structure elucidation by X‐ray crystallography with the use of synchrotron radiation revealed the presence of new isomers nos. 127, 129, 143, and 146 in the fullerene soot. The structural data on new chloro derivatives C96(144)Cl18/24 have been also obtained. The chlorination patterns of the chlorides are discussed in terms of the formation of isolated C=C bonds and aromatic substructures on the fullerene cages. An overview of all structurally confirmed isomers of C96 fullerene is presented.