SEMIEMPIRICAL AM1 STUDY ON THE HYDROLYSIS REACTIONS OF PERFLUOROISOBUTENE IN THE GAS-PHASE

The hydrolysis of perfluoroisobutene to 2H-hexafluoroisobutyric acid i n the gas phase has been studied using semi-empirical AM1 calculations on the products and postulated reaction intermediates. Reaction entha lpies have been calculated from computed heats of formation in order t o find the energetically most favoured reaction pathway. The deprotona tion reactions of the intermediate structures have been studied using AM1 reaction enthalpies. An energetically favoured reaction sequence f or the hydrolysis of perfluoroisobutene is derived which accounts for the observed products. The remaining ambiguities in this reaction mech anism are indicated.