Thermodynamic functions for the formation of isomeric CF3 adducts of C70 and C84

ABSTRACTGas-phase formation enthalpies and Gibbs energies of formation (ΔfH°m; ΔfG°m) of trifluoromethylderivatives of fullerenes C70 and C84 are calculated at the DFT (density functional theory) level of theory. The approach employs homodesmic (HD) transtrifluoromethylation reactions and experimental thermochemical data on C60, C70, C84 and S6-C60(CF3)12.