The gas-phase decomposition of CF(3)OH with water: a radical-catalyzed mechanism.
CF(3)OH is an atmospheric sink for hydrofluorocarbons (HFCs) and hydrofluoroethers (HFEs). Several new mechanisms, including catalyzation via H(2)O and OH radical, for the decomposition of CF(3)OH into HF and CF(2)O are studied using ab inito methods. The present work demonstrates that the OH radical has a strong catalytic effect on the transition state for the decomposition of CF(3)OH. The barrier is found to be reduced from 45.9 kcal mol(-1) for the unimolecular decomposition to 11.0 kcal mol(-1) for decomposition including H(2)O and OH.
Department of Chemistry, Purdue University, West Lafayette, Indiana 47907-2084, USA.
Robert J
RJ
Buszek
Joseph S
JS
Francisco