title: Structures of chlorinated fullerenes, IPR C₉₆Cl₂₀ and non-classical C₉₄Cl₂₈ and C₉₂Cl₃₂: evidence of the existence of three new isomers of C₉₆.
abstract: Chlorination of various HPLC fractions of C96 with a mixture of VCl4 and SbCl5 at 340-360 °C and single-crystal X-ray diffraction study of the products led to the identification of three new IPR isomers of C96. The C96(175) isomer forms a stable chloride, C96(175)Cl20, while chlorides of two other new isomers, C96(114) and C96(80), undergo cage shrinkage yielding C94(NC1)Cl28 and C96(NC2)Cl32 with non-classical (NC) cages. These two NC chlorides contain, respectively, one and two heptagons flanked by pairs of fused pentagons and are stabilized by chlorine attachment to the emerging pentagon-pentagon junctions. Thus, the number of the experimentally confirmed C96 isomers has reached nine, which corroborates the empirical rule that the C(6n) fullerenes exhibit particularly rich isomerism.
authors.affiliation: 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 (USTC), Hefei 230026 (China). sfyang@ustc.edu.cn.
authors.forename: Shangfeng
authors.initials: S
authors.lastname: Yang
authors.forename: Tao
authors.initials: T
authors.lastname: Wei
authors.forename: Song
authors.initials: S
authors.lastname: Wang
authors.forename: Ilya N
authors.initials: IN
authors.lastname: Ioffe
authors.forename: Erhard
authors.initials: E
authors.lastname: Kemnitz
authors.forename: Sergey I
authors.initials: SI
authors.lastname: Troyanov
keywords: chlorination; higher fullerenes; isomers; non-classical fullerenes; structure elucidation