The mechanism of catalytic action of water in liquid-phase chlorination of olefins

Abstract

The semiempirical AM1 method is used to calculate the transition states of the reaction of chlorine addition to ethylene in the gas phase and in a polar medium. The reaction complex in the polar medium incorporates a water molecule presumably having a catalytic effect on the process. The participation of water does decrease the energy of the transition state, but only weakly, and the calculated transition state energies do not account for the low activation energies observed experimentally. Show more