1-丁基-3-甲基咪唑咪唑盐的结构、量子化学计算及催化酯交换活性  

Structure,quantum chemical calculations and catalyzed transesterification activity of 1-butyl-3-methylimidazolium imidazolide

作　　者：张萍波[1,2] 周燕 范明明[1,2] 杨静[2] 

机构地区：[1]浙江大学生物质化工教育部重点实验室,浙江杭州310027 [2]江南大学化学与材料工程学院,江苏无锡214122

出　　处：《化学试剂》2013年第8期679-683,706,共6页Chemical Reagents

基　　金：生物质化工教育部重点实验室(浙江大学)开放基金资助项目(2012BCE001);国家自然科学基金资助项目(21106054);教育部博士点新教师基金资助项目(201000-93120003)

摘　　要：合成了一种新型功能化碱性离子液体1-丁基-3-甲基咪唑咪唑盐([Bmim]Im),进行了1HNMR和红外表征。采用量子化学密度泛函方法,分析了离子液体[Bmim]Im及组成部分[Bmim]+、Im-的稳定结构及电荷分布,从电荷分布的角度探讨了其结构与催化合成生物柴油活性之间的构效关系,与传统催化剂NaOH、KOH对比,由于较好的分散度和相容性,催化活性更好。A novel basic functionalized ionic liquid 1-butyl-3- methylimidazolium imidazolide （ [ Bmim ] Ira） was synthesized and characterized by ^1 HNMR and IR. The density functional theory method of quantum chemical was also performed on the [ Bmim ] Ira,the cation [ Bmim ] ^＋ , the anion of Im-in order to obtain that those stable structure and charge distribution. At the same time, the relationships of structure toactivity of [ Bmim] Im were also discussed in view of charge distribu-tion. [ Bmim] Im catalyst with better dispersion and compati-bility in reaction system showed better catalytic activity for synthesis of biodicsel from soybean oil and methanol, compared with the traditional catalysts such as NaOH and KOH.

关 键 词：密度泛函 功能化碱性离子液体 酯交换反应 1-丁基-3-甲基咪唑咪唑盐 

分 类 号：O641.1[理学—物理化学]