Synthesis, structure and theoretical study of mixed fluoro-trifluoromethyl derivatives of C60. Molecular structures of C60F18(CF3)6 and C60F16(CF3)6

Abstract

A series of novel mixed C₆₀F_n(CF₃)_m compounds has been produced by trifluoromethylation of C₆₀F₁₈ with CF₃I in ampoules at 380–420 °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 CF₃groups to the C_3v-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 C₆₀F_16/18(CF₃)₆ in order to rationalize the experimental results.