Synthesis, structure and theoretical study of mixed fluoro-trifluoromethyl derivatives of C60. Molecular structures of C60F18(CF3)6 and C60F16(CF3)6 |
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Authors: | Troyanov Sergey I Goryunkov Alexey A Tamm Nadezhda B Markov Vitaliy Yu Ioffe Ilya N Sidorov Lev N |
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Institution: | Chemistry Department, Moscow State University, Moscow, 119991, Russia. stroyano@thermo.chem.msu.ru |
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Abstract: | A series of novel mixed C60Fn(CF3)m compounds has been produced by trifluoromethylation of C60F18 with CF3I in ampoules at 380-420 degrees C. Two of these compounds, C60F18(CF3)6 and C60F16(CF3)6, have been characterized by X-ray crystallography, which has revealed addition of six CF3 groups to the C3v-C60F18 for the former and replacement/elimination of two outermost F atoms in the latter. Quantum chemical calculations have been employed to predict the most stable possible isomers of C60F16/18(CF3)6 in order to rationalize the experimental results. |
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