Dehydrochlorination 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.

中文翻译：

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1,3-二氯-2-丙醇与碱反应制备环氧氯丙烷的反应网络机理及动力学研究

1,3-二氯丙醇用碱脱氯化氢是工业化生产环氧氯丙烷的关键步骤。但合成过程中会涉及许多副反应。在这项工作中，构建了相关反应网络的完整机制和动力学研究。首先采用密度泛函理论模拟方法对可能发生的反应进行模拟，以确认反应机理并简化反应网络。根据模拟结果，将复杂的反应网络简化为三步连续反应。通过电导等方法通过实验确定了三个连续步骤的动力学参数，包括反应级数、指前因子和活化能。所有实验结果与模拟结果基本一致。