Three-center vs. four-center HF elimination from vinyl fluoride: a direct dynamics study

Two fragmentation reactions of vinyl fluoride (three-center and four-center HF eliminations) were investigated by AM1 direct classical trajectories. Product energy distributions (PEDs) were computed for different initial excitation schemes and the results compared with the experimental observations. The results support that the four-center elimination is the preferred decomposition process but HF elimination through the three-center mechanism is predicted to be significant.