Dissociation of difluoroethylenes.: II.: Direct Classical Trajectory Study of the HF elimination from 1,2-difluoroethylene

Direct dynamics calculations on the HF elimination channels from cis- and trans-1,2-difluorotethylene (1,2-DFE) were carried out considering five different elimination mechanisms involving four-center and three-center eliminations and also H atom migrations from the cis and trans isomers. The results were compared with experimental HF vibrational state distributions and translational energy distributions at 112 and 148 kcal mol(-1), respectively. The calculations corroborate the experimental conclusion that direct three-center eliminations from 1,2-DFE are the major reaction pathways and take place through stepwise mechanisms in which fluorovinylidene is formed before its isomerization to fluoroacetylene. In addition, the good agreement between theory and experiment supports that the dissociation takes place through the ground electronic state.