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Chlorination‐Promoted Skeletal‐Cage Transformations of C 88 Fullerene by C 2 Losses and a CC Bond Rotation
Author(s) -
Yang Shangfeng,
Wei Tao,
Scheurell Kerstin,
Kemnitz Erhard,
Troyanov Sergey I.
Publication year - 2015
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.201501549
Subject(s) - fullerene , chemistry , quantum chemical , pentagon , carbon fibers , computational chemistry , crystallography , materials science , molecule , organic chemistry , geometry , mathematics , composite number , composite material
High‐temperature chlorination of fullerene C 88 (isomer 33) with VCl 4 gives rise to skeletal transformations affording several nonclassical ( NC ) fullerene chlorides, C 86 ( NC 1)Cl 24/26 and C 84 ( NC 2)Cl 26 , with one and two heptagons, respectively, in the carbon cages. The branched skeletal transformation including C 2 losses as well as a Stone–Wales rearrangement has been comprehensively characterized by the structure determination of two intermediates and three final chlorination products. Quantum‐chemical calculations demonstrate that the average energy of the CCl bond is significantly increased in chlorides of nonclassical fullerenes with a large number of chlorinated sites of pentagon–pentagon adjacency.