S6 Isomer of C60(CF3)12: Synthesis, properties and thermodynamic functions

A crystalline form of S6-С60(CF3)12 was synthesized in an amount sufficient for reliable experimental investigation. We determined the enthalpy of combustion of S6-С60(CF3)12 in oxygen and its heat capacity, which made possible to derive the thermodynamic functions of S6-С60(CF3)12, namely the enthalpy of formation, the entropy and the Gibbs energy at T = 298.15 K. These experimental thermochemical data enabled estimation of the formation energy for a broad range of other trifluoromethylated compounds C60(CF3)n, with n = (2-18; 24), on the basis of their DFT calculated relative energies.