腐霉利的合成及密度泛函理论研究
Synthesis and Density Functional Theory of Procymidone
段海潮 1马超 1柴明根 1吕金星 1焦艳晓2
作者信息
- 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
- 折叠
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.
Abstract
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Key words
procymidone/feed ratio/reaction temperature/synthesis/density functional theory引用本文复制引用
基金项目
九江市留学人员成果转化项目(第二批)(2021)()
出版年
2024
NETL
NSTL
万方数据