层状四水硫酸锆催化合成乙二醇单乙醚醋酸酯反应机理的理论研究

Theoretical Study on the Reaction Mechanism of Synthesis of 2-Ethoxyethanol Acetate by Layered Zirconium Sulfate Tetrahydrate

采用以量子化学 ASED- MO(含原子对排斥的 EHMO法 )为基础的结构自动优化 EHTOPT法 ,研究了层状四水硫酸锆催化合成乙二醇单乙醚醋酸酯的反应机理 ;构筑了反应组分乙二醇单乙醚在层状四水硫酸锆表面的多种吸附方式 ,确定其最可能的吸附方式为 :乙二醇单乙醚羟基上的氢原子通过氢键与层状四水硫酸锆结晶水上的氧原子结合 .同时 ,还研究了醋酸在四水硫酸锆表面形成正碳离子的结合状态 ,提出了相应的酯化反应机理 。

On the basis of ASED MO method (including atomic repellent energy ), a theoretical study of the reaction mechanism of synthesis of 2 ethoxyethyl acetate by layered zirconium sulfate tetrahydrate has been investigated. The adsorption pattern of 2 ethoxyethanol on the surface of zirconium sulfate tetrahydrate was established. The best adsorption pattern is that hydrogen atom of hydroxyl of 2 ethoxyethanol combines with oxygen atom of crystal water through hydrogen binding. At the same time, the esterification mechanism was suggested raised, and the process was theoretically calculated. It is shown that the kinetic equation given by kinetic deduction is the same as that given by calculation based on the experimental data, and the calculated activation energy of reaction is basically in agreement with the experimental value.