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.