Higher trifluoromethylated derivatives of C60, C60(CF3)16 and C60(CF3)18: Synthesis, structure, and theoretical study |
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| Authors: | Sergey I. Troyanov,Alexey A. Goryunkov,Daria V. Ignat&rsquo eva,Stanislav M. Avdoshenko,Vitalii Yu. Markov,Kerstin Scheurel |
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| Affiliation: | a Chemistry Department, Moscow State University, Leninkie Gory, 119992 Moscow, Russia
b Institute of Chemistry, Humboldt University Berlin, Book-Taylor-Str. 2, 12489 Berlin, Germany |
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| Abstract: | Three isomers of C60(CF3)16 and one isomer of C60(CF3)18 have been isolated by HPLC from a mixture prepared by trifluoromethylation of C60 with CF3I in a glass ampoule at 380-400 °C. The molecular structures of the four new compounds have been determined by means of X-ray single crystal diffraction and discussed in terms of mechanistic pathways of their formation and relative stability according to the DFT calculations. |
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| Keywords: | Trifluoromethylated [60]fullerenes X-ray structure Density functional calculations |
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