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[摘要]：Trifluoromethylation of higher fullerene mixtures with CF3I was performed in ampoules at 400 to 420 and 550 to 560 degrees C. HPLC separation followed by crystal growth and X-ray diffraction studies allowed the structure elucidation of nine CF3 derivatives of D-2-C-84 (isomer 22). Molecular structures of two isomers of C-84(22)(CF3)(12), two isomers of C-84(22)(CF3)(14), four isomers of C-84(22)(CF3)(16), and one isomer of C-84(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, C-84(22)(CF3)(2-10). It was found that the addition of CF3 groups to C-84(22) is governed by two rules: additions can only occur at para positions of C-6(CF3)(2) hexagons and no additions can occur at triple-hexagon-junction positions on the fullerene cage. |
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