title: Chlorination of two isomers of C86 fullerene: molecular structures of C86 (16)Cl16 , C86 (17)Cl18 , C86 (17)Cl20 , and C86 (17)Cl22.
abstract: Chlorination of a mixture of C86 isomers no. 16 (Cs ) and no. 17 (C2 ) with VCl4 or a (TiCl4 +Br2 ) mixture afforded crystalline chlorides with 16 to 22 Cl atoms per fullerene cage. Single crystal X-ray diffraction with the use of synchrotron radiation enabled us to determine the chlorination patterns of C86 (16)Cl16 , C86 (17)Cl18 , C86 (17)Cl20 , and C86 (17)Cl22 . At these degrees of chlorination, addition patterns of C86 (16) and C86 (17) chlorides have some features in common, owing to the close similarity in the cage structures of both isomers. The average energy of CCl bonds decreases with increasing number of attached Cl atoms.
authors.affiliation: CAS Key Laboratory of Materials for Energy Conversion & Department of Materials Science and Engineering, University of Science and Technology of China (USTC), Hefei 230026 (P. R. China).
authors.forename: Shangfeng
authors.initials: S
authors.lastname: Yang
authors.forename: Tao
authors.initials: T
authors.lastname: Wei
authors.forename: Sergey I
authors.initials: SI
authors.lastname: Troyanov
keywords: C86; chlorination; density functional theory; fullerenes; structure elucidation