Ra. Vangurp et Pc. Bryan, SEMIEMPIRICAL AM1 STUDY ON THE HYDROLYSIS REACTIONS OF PERFLUOROISOBUTENE IN THE GAS-PHASE, Journal of fluorine chemistry, 70(2), 1995, pp. 193-196
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.