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Preparation, Crystallographic Characterization, and Theoretical Study of C 70 (CF 3 ) 14
Author(s) -
Goryunkov Alexey A.,
Ignat’eva Daria V.,
Tamm Nadezhda B.,
Moiseeva Natalia N.,
Ioffe Ilya N.,
Avdoshenko Stanislav M.,
Markov Vitaly Yu.,
Sidorov Lev N.,
Kemnitz Erhard,
Troyanov Sergey I.
Publication year - 2006
Publication title -
european journal of organic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.825
H-Index - 155
eISSN - 1099-0690
pISSN - 1434-193X
DOI - 10.1002/ejoc.200600076
Subject(s) - chemistry , trifluoromethylation , quantum chemical , characterization (materials science) , x ray crystallography , ampoule , crystallography , crystal structure , quantum chemistry , diffraction , stereochemistry , computational chemistry , organic chemistry , molecule , nanotechnology , supramolecular chemistry , alkyl , materials science , physics , trifluoromethyl , optics
Five C 70 (CF 3 ) 14 isomers have been isolated chromatographically from the mixture produced in the ampoule reaction between C 70 and CF 3 I at 390 °C. Molecular structures of four isomers have been determined in a single‐crystal X‐ray diffraction study. A quantum chemical survey of the theoretically possible isomers demonstrated that the structures obtained are energetically favorable but that there is probably no full thermodynamic control in the trifluoromethylation process.(© Wiley‐VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2006)