乙嘧酚的合成及密度泛函理论研究  

Synthesis and Density Functional Theory of Ethirimol

作　　者：高金平 侯云飞 吴勇 鱼福平 焦艳晓 GAO Jin-ping;HOU Yun-fei;WU Yong;YU Fu-ping;JIAO Yan-xiao(Jiangxi Heyi Chemical Co.,Ltd.,Jiangxi Jiujiang 332700;Jiangxi Province Engineering Research Center of Ecological Chemical Industry,Jiujiang University,Jiangxi Jiujiang 332005,China)

机构地区：[1]江西禾益化工股份有限公司,江西九江332700 [2]九江学院江西生态化工工程技术研究中心,江西九江332005

出　　处：《广州化工》2023年第6期49-51,63,共4页GuangZhou Chemical Industry

基　　金：2021年九江市第二批留学人员成果转化项目。

摘　　要：我们以N-乙基胍硫酸盐(以下简称胍盐)、2-丁基乙酰乙酸乙酯(以下简称正丁酯)、氢氧化钠为原料,经环化反应制备得到了乙嘧酚。以降低原料消耗量,减少废气、废液和废固的排放及提高经济效益为目标,对乙嘧酚制备中的投料比、反应温度进行了优化。当使用甲苯作为溶剂,N-乙基胍硫酸盐、2-丁基乙酰乙酸乙酯与氢氧化钠摩尔比1∶0.60∶0.35,反应温度110℃时,以高产率低消耗得到乙嘧酚。同时,将密度泛函计算与前线轨道理论相结合,对乙嘧酚可能的衍生方式进行分析。N-ethyl guanidine sulfate,ethyl 2-butyl acetoacetate and sodium hydroxide were used as starting materials to prepare ethirimol via condensation reaction.The optimum reaction conditions were optimized to reduce the consumption of raw materials,reduce the emission of“three wastes”and improve economic benefits by optimizing the proportion of reactants,reaction temperature in the preparation of ethirimol.When toluene was used as solvent,the molar ratio of N-ethyl guanidine sulfate,ethyl 2-butyl acetoacetate and sodium hydroxide was 1∶0.60∶0.35,and the reaction temperature was 110℃,ethirimol was obtained with high yield and low consumption.At the same time,the possible derivation of ethirimol was studied by the combination of density functional calculation and frontier orbital theory.

关 键 词：乙嘧酚 投料比 反应温度 合成 密度泛函理论 

分 类 号：TQ455[化学工程—农药化工]