Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5395384 | Computational and Theoretical Chemistry | 2011 | 4 Pages |
Abstract
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.
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Authors
Liangxu Xie, Dongju Zhang, Xuejiao Liu, Xi Zhang, Panpan Duan,