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. P roduct energy distributions (PEDs) were computed for different initial exci tation schemes and the results compared with the experimental observations. The results support that the four-center elimination is the preferred deco mposition process but HF elimination through the three-center mechanism is predicted to be significant. (C) 2000 Elsevier Science B.V. All rights rese rved.