Decomposition pathways for trifluoroacetic acid, CF3C(O)OH
Abstract
Reaction pathways for the decomposition of trifluoroacetic acid, CF3C(O)OH, on the ground-state potential-energy surface have been studied by means of ab initio methods. Heats of reaction and barrier heights have been computed for molecular and free-radical dissociation pathways. The two lowest energy reaction pathways to dissociation of trifluoroacetic acid are the molecular elimination of CF2 to form FC(O)OH, and carbon–carbon bond fission to form CF3 radicals and the C(O)OH radical.