苯并三氮唑乙酸乙酯的合成、热稳定性及几何空间结构优化研究

摘要

以苯并三氮唑为起始原料，经与氯乙酸反应制备得到苯并三氮唑乙酸，再与乙醇进行酯化反应合成得到苯并三氮唑乙酸乙酯。对产物苯并三氮唑乙酸乙酯的热稳定性研究显示苯并三氮唑乙酸乙酯在230℃后开始分解，具有良好的热稳定性；而升温速率对苯并三氮唑乙酸乙酯的起始分解温度会产生较大的影响。同时借助密度泛函对产物进行了结构优化。结果表明，苯并三氮唑乙酸乙酯分子电子密度分布较为均匀，优化后苯并三氮唑乙酸乙酯的 HOMO 和 LUMO 值分别为－0．213528 eV 和－0．072481 eV。%1H-benzotriazole derivatives was synthesized through the esterification of ethanol and 1H-1,2, 3-benzotriazol-1-ylacetic acid which was prepared by the reaction of 1H-benzotriazole and chloroacetic acid.Thermal stability of 1H-benzotriazole derivatives indicated that 1H-benzotriazole derivatives began to decompose after 230 ℃,which showed good thermal stability.However,the oneset decomposition tem-perature of 1H-benzotriazole derivatives was affected significantly by the heating rate.Meantime,geome-try optimization was calculated by using density functional theory.The results indicated that the electron density distribution of 1H-benzotriazole derivatives was more uniform,the HOMO and LUMO value were-0.213 528 eV and -0.072 481 eV,respectively.