Mechanism and kinetics investigation of reaction network: 1,3‐Dichloro‐2‐propanol with alkali to prepare epichlorohydrin

Abstract

AbstractDehydrochlorination of 1,3‐dichloropropanol with alkali is a key step to industrially produce epichlorohydrin. But there are many side reactions involved in the synthesis process. In this work, a complete mechanism and kinetics investigation of the related reaction network was constructed. Density functional theory simulation method was first used to simulate the possible reactions so as to confirm the reaction mechanism and simplify the reaction network. Based on the simulation results, the complex reaction network was simplified into a three‐step consecutive reaction. The kinetic parameters of the three consecutive steps, including the order of the reaction, the pre‐exponential factor, and activation energy, were experimentally determined by conductance and other methods. All the experimental results are basically consistent with the simulation. The obtained kinetics data provide a basis for epichlorohydrin synthesis process optimization.