Theoretical study on the thermal dehydrochlorination of model compounds for poly(vinyl chloride)

The thermal dehydrochlorination of model compounds for poly(vinyl chloride) (PVC) was investigated theoretically. To determine the reaction paths of the thermal dehydrochlorination, geometries, structures, and energies were evaluated for reactants, products, and transition states of the proposed paths by using the density functional theory (DFT) at the B3LYP/6-31G(d) level. On the basis of the experimental observations, three possible paths of the thermal dehydrochlorination for the model compounds of PVC have been postulated. The activation energies of path (2) and path (3) are 55.1 kcal/mol and 41.5 kcal/mol at the B3LYP/6-31G(d) level, respectively.