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

Abstract A crystalline form of S 6 -С 60 (CF 3 ) 12 was synthesized in an amount sufficient for reliable experimental investigation. We determined the enthalpy of combustion of S 6 -С 60 (CF 3 ) 12 in oxygen and its heat capacity, which made possible to derive the thermodynamic functions of S 6 -С 60 (CF 3 ) 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 C 60 (CF 3 ) n , with n  = (2–18; 24), on the basis of their DFT calculated relative energies.