3.1. Reaction mechanism
The optimized geometries of the transition states for the
hydrogen abstraction, halogen abstraction and substitution
channels are shown in Fig. 1. The calculated energies by
QCISD(T) and G2 methods are listed in Table 1. As can be
seen from Table 1, the reaction enthalpies at 298.15 K for the H
abstraction and F(Cl) abstraction channels in the HCCH3F(Cl)