AN EXAMINATION OF PRIMARY AND SECONDARY DISSOCIATION PATHWAYS OF TRIFLUOROMETHANOL - IDENTIFICATION OF PLAUSIBLE ROUTES LEADING TO THE FORMATION OF HYDROGEN-FLUORIDE

Primary and secondary decomposition pathways of trifluoromethanol have been examined with the aim of identifying reactive routes which lead to the formation of hydrogen fluoride. Geometries determined at the UHF/6-31G(d) level of theory and single point energies obtained with PMP4(SDQ)//UHF/6-31G(d) wavefunctions predict that the 1,2-elimination of hydrogen fluoride is thermodynamically and kinetically the most favored route. All other processes, including primary and secondary pathways, require energies in excess of 50 kcal mol-1 above the 1,2-HF elimination route in order to occur.