Title: Theoretical study on 1-butyl-3-methyl-4,5-dibromoimidazolium dis(trifluoromethane sulfonyl)imide and 1-(3,4-dibromobutyl)-3-methylimidazolium dis(trifluoromethane sulfonyl) imide ionic liquids
Abstract: The density functional method was employed to study 1-butyl-3-methyl-4,5-dibromoimidazolium dis(trifluoromethane sulfonyl)imide ([BMIM-Br]+[Tf2N]−) and 1-(3,4-dibromobutyl)-3-methylimidazolium dis(trifluoromethane sulfonyl)imide ([Br-BMIM]+[Tf2N]−) ionic liquids. The calculated results reveal that intra-pair interactions in both 1-pair [BMIM-Br]+[Tf2N]− and 1-pair [Br-BMIM]+[Tf2N]− are hydrogen bonds. The N prefers to interact with C2-proton of the cation ring. The order of hydrogen bonding strength is N > O > F. The inter-pair interactions in 2-pair [BMIM-Br]+[Tf2N]− and 2-pair [Br-BMIM]+[Tf2N]− are halogen bonds and hydrogen bonds, respectively, which is ascribed to more positive bromine atoms in [BMIM-Br]+ than [Br-BMIM]+.
Publication Year: 2012
Publication Date: 2012-05-01
Language: en
Type: article
Indexed In: ['crossref']
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Cited By Count: 15
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