CF3CFHO versus CH3CH2O:  An ab Initio Molecular Orbital Study of Mechanisms of Decomposition and Reaction with O2

Ab initio electronic structure calculations provide potential energy surfaces for the decomposition of CF 3 CFHO and its competing reaction with O 2 . Additional calculations with the same methods study the analogous reactions of the unfluorinated analogue CH 3 CH 2 O. We use transition state theory, incorporating data from the ab initio computations, to model rate constants for all of these reactions. Comparisons are made between fluorinated and unfluorinated systems as well as to experiment.