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Theoretical studies on the butene double bond isomerization catalyzed by 5-H of 1-ethyl-3-methyl-imidazolium fluoride

โœ Scribed by Min Pu; Biao-Hua Chen; De-Cai Fang

Book ID
106538017
Publisher
Springer
Year
2006
Tongue
English
Weight
216 KB
Volume
17
Category
Article
ISSN
1040-0400

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Double bond isomerization of butene cata
Double bond isomerization of butene catalyzed by 1-ethyl-3-methyl-imidazolium chloride: Concerted or stepwise mechanism?
โœ Liangxu Xie; Dongju Zhang; Xuejiao Liu; Xi Zhang; Panpan Duan ๐Ÿ“‚ Article ๐Ÿ“… 2011 ๐Ÿ› Elsevier ๐ŸŒ English โš– 543 KB

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