کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5395384 1505662 2011 4 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Double bond isomerization of butene catalyzed by 1-ethyl-3-methyl-imidazolium chloride: Concerted or stepwise mechanism?
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Double bond isomerization of butene catalyzed by 1-ethyl-3-methyl-imidazolium chloride: Concerted or stepwise mechanism?
چکیده انگلیسی
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.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computational and Theoretical Chemistry - Volume 963, Issues 2–3, February 2011, Pages 344-347
نویسندگان
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