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:Zhang, DJ
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
出版年:2011
卷:963
期:2-3
页码:344-347
DOI:10.1016/j.comptc.2010.10.045
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.
收录类别:SCOPUS;SCIE
WOS核心被引频次:4
Scopus被引频次:5
资源类型:期刊论文
原文链接:https://www.scopus.com/inward/record.uri?eid=2-s2.0-80053551275&doi=10.1016%2fj.comptc.2010.10.045&partnerID=40&md5=aa5bbc6c25881b57a2ecc3a4e56936cf
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