腐霉利的合成及密度泛函理论研究  

Synthesis and Density Functional Theory of Procymidone

作　　者：段海潮 马超 柴明根 吕金星 焦艳晓 Duan Haichao;Ma Chao;Chai Minggen;Lv Jinxing;Jiao Yanxiao(Jangxi Heyi Chemical Co.,Ltd.,Jiujiang 332700,China;Jiangxi Province Engineering Research Center of Ecological Chemical Industry,Jiujiang University,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：《广东化工》2024年第3期53-55,共3页Guangdong 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3,5-二氯苯胺、1,2-二甲基环丙烷-1,2-二甲酸甲酯(以下简称二甲酯)为原料制备得到了腐霉利。以降低原料消耗量,减少“三废”排放以及提高经济效益为目标,对腐霉利制备中的投料比、反应温度、溶剂进行了优化,确定了最佳反应条件。当使用水作为溶剂,3,5-二氯苯胺与二甲酯的摩尔比为1∶1,反应温度100℃时,以高收率低消耗得到腐霉利。同时,将密度泛函计算与前线轨道理论相结合,对腐霉利可能的衍生方式进行研究。3,5-dichloroaniline and 1,2-dimethyl cyclopropane-1,2-diformate were used as starting materials to prepare procymidone 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 and solvent in the preparation of procymidone.When water was used as solvent,the molar ratio of 3,5-dichloroaniline to 1,2-dimethyl cyclopropane-1,2-diformate was 1∶1,and the reaction temperature was 100℃,procymidone was obtained with high yield and low consumption.At the same time,the possible derivation of procymidone was studied by the combination of density functional calculation and frontier orbital theory.

关 键 词：腐霉利 投料比 反应温度 合成 密度泛函理论 

分 类 号：TQ[化学工程]