title: New Isolated-Pentagon-Rule and Skeletally Transformed Isomers of C100 Fullerene Identified by Structure Elucidation of their Chloro Derivatives.
abstract: High-temperature chlorination of C100 fullerene followed by X-ray structure determination of the chloro derivatives enabled the identification of three isomers of C100 from the fullerene soot, specifically numbers 18, 425, and 417, which obey the isolated pentagon rule (IPR). Among them, isomers C1-C100 (425) and C2-C100 (18) afforded C1-C100 (425)Cl22 and C2-C100 (18)Cl28/30 compounds, respectively, which retain their IPR cage connectivities. In contrast, isomer C2v -C100 (417) gives Cs -C100 (417)Cl28 which undergoes a skeletal transformation by the loss of a C2  fragment, resulting in the formation of a nonclassical (NC) C1-C98 (NC)Cl26 with a heptagon in the carbon cage. Most probably, two nonclassical C1-C100 (NC)Cl18/22 chloro derivatives originate from the IPR isomer C1-C100 (382), although both C1-C100 (344) and even nonclassical C1-C100 (NC) can be also considered as the starting isomers.
authors: 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.
authors: Song
authors: S
authors: Wang
authors: 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. sfyang@ustc.edu.cn.
authors: Shangfeng
authors: S
authors: Yang
authors: Institute of Chemistry, Humboldt University Berlin, Brook-Taylor.-Str.2, 12489, Berlin, Germany. erhard.kemnitz@chemie.hu-berlin.de.
authors: Erhard
authors: E
authors: Kemnitz
authors: Department of Chemistry, Moscow State University, 119991, Moscow, Leninskie gory, Russia. stroyano@thermo.chem.msu.ru.
authors: Sergey I
authors: SI
authors: Troyanov
keywords: chlorination; fullerenes; isolated pentagon rule; isomers; structure elucidation