摘要
运用密度泛函理论和前线轨道理论,对锌配合物催化CO_2和环氧丙烷(C_3H_6O)的环加成反应机理进行研究.结果表明:C_3H_6O与Zn原子配位,然后I-离子进攻C_3H_6O上的C原子得到开环中间体,开环中间体与CO_2反应得到金属碳酸盐,再进一步发生闭环反应,得到环碳酸酯.
The cycloaddtion mechanism of epoxy propane and carbon dioxide catalyzed by zinc coordination compound was researched by density functional theory and frontier orbital theory.According to the calculation results,a reasonable mechanism was put forward.Firstly,epoxy propane coordinated to the Zn,then I-attack the C atom of the epoxide propane and as a result the ring opening intermediate was obtained.The carbon dioxide reacted to the intermediate to give cyclic carbonate.
作者
尹燕
杨良艳
冯华杰
李志伟
YIN Yan;YANG Liangyan;FENG Huajie;LI Zhiwei(School of Environmental and Chemical Engineering, Zhaoqing University, Zhaoqing 526061, China;School of Chemistry and Chemical Engineering, Hainan Normal University, Haikou 571158, China)
出处
《肇庆学院学报》
2018年第2期31-35,共5页
Journal of Zhaoqing University
基金
肇庆学院大学生创新创业训练计划项目(201610580051)
广东省自然科学基金项目(2015B030313705)
