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Chlorination of IPR C 100 Fullerene Affords Unconventional C 96 Cl 20 with a Nonclassical Cage Containing Three Heptagons
Author(s) -
Yang Shangfeng,
Wang Song,
Kemnitz Erhard,
Troyanov Sergey I.
Publication year - 2014
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/anie.201310099
Subject(s) - fullerene , pentagon , cage , chemistry , crystallography , buckminsterfullerene , computational chemistry , stereochemistry , nanotechnology , materials science , organic chemistry , combinatorics , geometry , mathematics
Chlorination of C 100 fullerene with a mixture of VCl 4 and SbCl 5 afforded C 96 Cl 20 with a strongly unconventional structure. In contrast to the classical fullerenes containing only hexagonal and pentagonal rings, the C 96 cage contains three heptagonal rings and, therefore, should be classified as a fullerene with a nonclassical cage (NCC). There are several types of pentagon fusions in the C 96 cage including pentagon pairs and pentagon triples. The three‐step pathway from isolated‐pentagon‐rule (IPR) C 100 to C 96 (NCC‐3hp) includes two C 2 losses, which create two cage heptagons, and one Stone–Wales rotation under formation of the third heptagon. Structural reconstruction established C 100 isomer no. 18 from 450 topologically possible IPR isomers as the starting C 100 fullerene. Until now, no pristine C 100 isomers have been confirmed based on the experimental results.