摘要
用密度泛函理论和前线分子轨道理论研究了4-二甲胺基吡啶氢溴酸盐([DMAPH]Br)催化CO2和环氧氯丙烷反应生成环状碳酸酯的反应机理.研究了2种可能的反应途径,对不同途径各个步骤的中间体和过渡态进行了理论计算,得出了最优反应途径.
The cycloaddition mechanism between carbon dioxide and epichlorohydrin catalyzed by 4-dimethylaminopyridine hydrobromide([DMAPH]Br)was studied by density functional theory and frontier molecular orbital theory.Two possible reaction pathways were designed and calculated,and the optimal reaction pathway was obtained.
作者
宋振艳
冯华杰
李志伟
SONG Zhenyan;FENG Huajie;LI Zhiwei(School of Environmental and Chemical Engineering,Zhaoqing University,Zhaoqing,Guangdong 526061;School of Chemistry and Chemical Engineering,Hainan Normal University,Haikou,Hainan 571158,China)
出处
《肇庆学院学报》
2019年第5期25-30,共6页
Journal of Zhaoqing University
基金
肇庆学院大学生创新创业训练计划项目(201710580109)
广东省自然科学基金项目(2015B030313705)
关键词
离子液体
CO2
环氧氯丙烷
密度泛函理论
ionic liquid
carbon dioxide
epichlorohydrin
density functional theory
