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First Isomers of Pristine C 104 Fullerene Structurally Confirmed as Chlorides, C 104 (258)Cl 16 and C 104 (812)Cl 24
Author(s) -
Yang Shangfeng,
Wei Tao,
Kemnitz Erhard,
Troyanov Sergey I.
Publication year - 2014
Publication title -
chemistry – an asian journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.18
H-Index - 106
eISSN - 1861-471X
pISSN - 1861-4728
DOI - 10.1002/asia.201301230
Subject(s) - fullerene , soot , ampoule , chloride , chemistry , crystallography , analytical chemistry (journal) , materials science , organic chemistry , combustion
Isolation and characterization of very large fullerenes is hampered by a drastic decrease of their content in fullerene soot with increasing fullerene size and a simultaneous increase of the number of possible IPR (Isolated Pentagon Rule) isomers. In the present work, fractions containing mixtures of C 102 and C 104 were isolated in very small quantities (several dozens of micrograms) by multi‐step recycling HPLC from an arc‐discharge fullerene soot. Two such fractions were used for chlorination with a VCl 4 /SbCl 5 mixture in glass ampoules at 350–360 °C. The resulting chlorides were investigated by single‐crystal X‐ray diffraction using synchrotron radiation . By this means, two IPR isomers of C 104 , numbers 258 and 812 (of 823 topologically possible isomers), have been confirmed for the first time as chlorides, C 1 ‐C 104 (258)Cl 16 and D 2 ‐C 104 (812)Cl 24 , respectively, while an admixture of C 2 ‐C 104 (811)Cl 24 was assumed to be present in the latter chloride. DFT calculations showed that pristine C 104 (812) belongs to rather stable C 104 cages, whereas C 104 (258) is much less stable.