摘要
以1-甲基咪唑和2-溴乙醇为原料合成了羟基功能化离子液体1-(2-羟乙基)-3-甲基咪唑溴盐([OH-C_2im]Br),并对其结构进行了元素分析、红外光谱和核磁共振氢谱表征。将合成产物用于催化二氧化碳(CO_2)和环氧丙烷(PO)合成环状碳酸丙烯酯(PC),考察了反应温度、反应压力和反应时间对产物催化性能的影响。结果表明:CO_2压力为2.0 MPa,温度为115℃,反应时间为60 min时,催化效果最好。通过用波函数Multiwfn 3.4.1和VMD 1.9分析离子液体分子表面静电势(ESP)和平均局部离子化能(ALIE),在B3LYP/6-31+G(d,p)理论水平下计算反应路径的能量变化,进行了合成产物催化作用机理研究,发现当离子液体参与反应时,降低了反应的活化能,从而加快了反应速率。
Hydroxy - funetionalized ionic liquids 1 - （2 - hydroxyethyl） - 3 - methylimidazolium bromide （ [OH - C2im] Br） was synthesized and characterized in this paper. The synthezed ionic liquid was used for the catalytic conversion of carbon dioxide （ CO2 ） and Propylene oxide （PO） to form cyclic propylene carbonate （PC） and it＇s catalytic performance was tested. The results showed that the highest catalytic efficiency was 68% when the CO2 pressure was 2.0 MPa, the temperature was 125 ℃ and the reaction time was 60 min. The surface electrostatic potential （ESP） and average local ionization energy （ALIE） of ionic liquid were analyzed by using the wave functions Multiwfn 3.4.1 and VMD 1.9 and the ESP and the ALIE were drawn. Under B3LYP / 6 - 31 ＋ G （d,p） theoretical level, the change of path energy with or without ionic liquid participating in the reaction was calculated.
作者
曹继鹏
王文珍
贾新刚
CAO Jipeng;WANG Wenzhen;JIA Xingang(School of Chemistry and Chemical Engineering, Xi＇an Shiyou University, Xi＇an 710065, Shaanxi, China;School of Natural and Applied Sciences,Northwestern Polytechnical University,Xi＇an 710072,Shaanxi, China)
出处
《西安石油大学学报（自然科学版）》
CAS
北大核心
2018年第3期75-78,126,共5页
Journal of Xi’an Shiyou University（Natural Science Edition）
基金
陕西省教育厅专项科研计划项目(17JK0606)
西安石油大学全日制硕士研究生创新基金项目(YCS16212072)
关键词
离子液体
分子表面静电势
平均局部离子化能
ionic liquid
molecular surface electrostatic potential
average localized ionization energy
