AB-INITIO INVESTIGATION OF THE HEATS OF FORMATION OF SEVERAL TRIFLUOROMETHYL COMPOUNDS

Ab initio calculations have been used to determine the heats of formation of CF3, CF3H, CF3O, CF3OH, CF3O2, and CF3O2H. These species are potential intermediates in the atmospheric degradation of hydrofluorocarbons such as HFC-134a. The computational results differ by as much as 15 kcal/mol from previous estimates and permit a reassessment of the energetics of several reactions implicated in the decomposition of HFCs. The heats of formation are also used to evaluate the effects of the CF3 group on adjacent bond energies.