Synthesis,Structure, and Theoretical Study of Trifluoromethyl Derivatives of C84(22) Fullerene |
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| Authors: | Kaichin Chang Maria A Fritz Dr Nadezhda B Tamm Dr Alexey A Goryunkov Prof Lev N Sidorov Dr Chuanbao Chen Prof Shangfeng Yang Prof Erhard Kemnitz Prof Sergey I Troyanov |
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| Institution: | 1. Institute of Chemistry, Humboldt University of Berlin, Brook‐Taylor‐Strasse 2, 12489 Berlin (Germany), Fax: (+49)?30‐20937277;2. Department of Chemistry, Moscow State University, Leninskie gory, 119991 Moscow (Russia), Fax: (+7)?9391240;3. Hefei National Laboratory for Physical Sciences at Microscale, CAS Key Laboratory of Materials for Energy Conversion, Department of Materials Science and Engineering, University of Science and Technology of China, 230026 Hefei (P.R. China) |
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| Abstract: | Trifluoromethylation of higher fullerene mixtures with CF3I was performed in ampoules at 400 to 420 and 550 to 560 °C. HPLC separation followed by crystal growth and X‐ray diffraction studies allowed the structure elucidation of nine CF3 derivatives of D2‐C84 (isomer 22). Molecular structures of two isomers of C84(22)(CF3)12, two isomers of C84(22)(CF3)14, four isomers of C84(22)(CF3)16, and one isomer of C84(22)(CF3)20 were discussed in terms of their addition patterns and relative formation energies. DFT calculations were also used to predict the most stable molecular structures of lower CF3 derivatives, C84(22)(CF3)2–10. It was found that the addition of CF3 groups to C84(22) is governed by two rules: additions can only occur at para positions of C6(CF3)2 hexagons and no additions can occur at triple‐hexagon‐junction positions on the fullerene cage. |
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| Keywords: | density functional calculations fluorine fullerenes HPLC structure elucidation |
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