标题：Double bond isomerization of butene catalyzed by 1-ethyl-3-methyl-imidazolium chloride: Concerted or stepwise mechanism?
作者：Xie, Liangxu; Zhang, Dongju; Liu, Xuejiao; Zhang, Xi; Duan, Panpan
作者机构：[Xie, Liangxu; Zhang, Dongju; Liu, Xuejiao; Zhang, Xi; Duan, Panpan] Shandong Univ, Inst Theoret Chem, Minist Educ, Key Lab Colloid & Interface Chem, 更多
通讯作者地址：[Zhang, DJ]Shandong Univ, Inst Theoret Chem, Minist Educ, Key Lab Colloid & Interface Chem, Jinan 250100, Peoples R China.
来源：COMPUTATIONAL AND THEORETICAL CHEMISTRY
关键词：Butene; Double bond isomerization; Ionic liquid; DFT
摘要：The double bond isomerization of butene catalyzed by 1-ethyl-3-methyl-imidazolium chloride ionic liquid has been examined by performing density functional theory calculations at the B3LYP/6-31G (d, p) level. The stepwise H-migration pathway is compared with the concerted H-migration pathway proposed in the early literature. The calculated elementary step barriers in the stepwise mechanism are 35.1 and 24.7 kcal/mol, in contrast to 55.1 kcal/mol found in the concerted mechanism. This fact implies that the isomerization reaction may proceed according to the stepwise rather than concerted mechanism. The present results provide a general mechanism picture for the double bond isomerization of olefin in imidazolium-based ionic liquids. (C) 2010 Elsevier B.V. All rights reserved.