菌核净的合成及密度泛函理论研究  

Synthesis and Density Functional Theory of Dimethachlone

作　　者：吴勇 高金平 廖荣桂 侯云飞 柴明根 焦艳晓 Wu Yong;Gao Jinping;Liao Ronggui;Hou Yunfei;Chai Minggen;Jiao Yanxiao(Jangxi Heyi Chemical Co.,Ltd.,Jiujiang 332700;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]九江学院江西省生态化工工程技术研究中心,江西九江332005

出　　处：《广东化工》2022年第17期64-66,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、丁二酸为原料,经过缩合反应制备得到了菌核净。以减少原料消耗量,降低“三废”排放及提高经济效益为目标,对菌核净制备中的投料比、反应温度进行了优化,确定了最佳反应条件。当使用甲苯做溶剂,3,5-二氯苯胺与丁二酸的摩尔比1︰1.5,反应温度110℃时,以高产率低消耗得到菌核净。同时,将密度泛函计算与前线轨道理论相结合,对菌核净可能的衍生方式进行研究。3,5-dichloroaniline and butanedioic acid were used as starting materials to prepare dimethachlone 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 and reaction temperature in the preparation of dimethachlone.When toluene was used as solvent,the molar ratio of 3,5-dichloroaniline to succinic acid was 1︰1.5,and the reaction temperature was 110℃,dimethachlone was obtained with high yield and low consumption.At the same time,the possible derivation of dimethachlone was studied by the combination of density functional calculation and frontier orbital theory.

关 键 词：菌核净 投料比 合成 反应温度 密度泛函理论 

分 类 号：TQ[化学工程]