异菌脲的合成及密度泛函理论研究

Synthesis and Density Functional Theory of Iprodione

我们以3-(3,5-二氯苯基)乙内酰脲(DCPH)、异丙酯为原料,碳酸钠作为催化剂,甲苯为溶剂制备得到了异菌脲。为了降低原料消耗量,减少“三废”排放从而提高经济效益,对异菌脲生产中的投料比、反应温度进行了优化,最终确定最佳投料比为1∶1.09∶0.25(摩尔比,DCPH∶异丙酯∶碳酸钠),反应温度80℃,溶剂为甲苯。同时,利用密度泛函计算与前线轨道理论相结合,研究了异菌脲可能存在的衍生方式。

The isobutylurea was pbtained by using 3-(3,5-dichlorophenyl)hydantoin(dcph),isopropyl ester,sodium carbonate as catalyst,and toluene as solvent.The feed ratio and reaction temperature in the production of iprodione were optimized in order to reduce the feedstock consumption and the“three waste”emissions to improve the economic efficiency.The optimal feed ratio was finally determined to be 1∶1.09∶0.25(molar ratio,DCPH∶isopropyl ester∶sodium carbonate)with a reaction temperature of 80℃and solvent of toluene.Meanwhile,density functional calculations combined with front-line orbital theory were utilized to investigate the possible derivatization of iprodione.