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Hydrogen-bonding interactions between [BMIM][BF4] and dimethyl sulfoxide
Zheng, Yan-Zhen1; He, Hong-Yan2; Zhou, Yu1; Yu, Zhi-Wu1

Mixtures of Ionic liquids and small polar organic solvent are potential green solvents for cellulose dissolution under mild conditions. In this work, the interactions between a representative imidazolium-based ionic liquid 1-butyl-3-methylimidazolium tetrafluoroborate ([BMIM][BF4]) and dimethyl sulfoxide (DMSO) were investigated in detail by attenuated total reflection infrared spectroscopy (ATR-IR) and density functional theory calculations (DFT). The main conclusions are: (1) C2-H is the main interaction site in forming cation-anion, cation-DMSO, and [BMIM][BF4]-DMSO complexes. (2) The two turning points of the wavenumber shift changes of C2-H may indicate that the dilution process can be divided into several stages: from larger ion clusters to smaller ion clusters, then to ion pairs, and finally to individual ions. The solvent molecules cannot break apart the strong Coulombic interaction between [BMIM](+) and [BF4](-) but can break apart the ion clusters into ion pairs when the mole fraction of DMSO is less than 0.9. When the mole fraction of DMSO is greater than 0.9, ion pairs can be broke into ions. (3) The hydrogen-bonds of the aromatic C-Hs in [BMIM](+). are strengthened in the dilution process while those of the alkyl C-Hs of [BMIM](+) are weakened. (4) The aromatic C-Hs of the [BMIM](+) cation strength before the weakening of the alkyl C-Hs. These in-depth studies on the properties of the ionic liquid-DMSO mixed solvents may shed light on exploring their applications as mixed solvents in cellulose dissolution and other practices. (C) 2014 Elsevier B.V. All rights reserved.

KeywordAtr-ftir Excess Infrared Spectra Ion Cluster Ion Pair Hydrogen-bond Ionic Liquid
Subject AreaChemistry
WOS HeadingsScience & Technology ; Physical Sciences
Indexed BySCI
WOS KeywordSelective Molecular-interactions ; Ionic Liquids ; Stretching Vibrations ; Binary-mixtures ; Cellulose ; Spectroscopy ; Temperature ; Systems ; Raman ; Hexafluorophosphate
Funding ProjectNatural Science Foundation of China [21133009, 21273130]
WOS Research AreaChemistry
WOS SubjectChemistry, Physical
WOS IDWOS:000337989900017
Citation statistics
Cited Times:33[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Corresponding AuthorYu, Zhi-Wu
Affiliation1.Tsinghua Univ, Dept Chem, Minist Educ, Key Lab Bioorgan Phosphorous Chem & Chem Biol, Beijing 100084, Peoples R China
2.Chinese Acad Sci, Inst Proc Engn, Beijing Key Lab Ion Liquids Clean Proc, Beijing 100190, Peoples R China
Recommended Citation
GB/T 7714
Zheng, Yan-Zhen,He, Hong-Yan,Zhou, Yu,et al. Hydrogen-bonding interactions between [BMIM][BF4] and dimethyl sulfoxide[J]. JOURNAL OF MOLECULAR STRUCTURE,2014,1069(JULY):140-146.
APA Zheng, Yan-Zhen,He, Hong-Yan,Zhou, Yu,&Yu, Zhi-Wu.(2014).Hydrogen-bonding interactions between [BMIM][BF4] and dimethyl sulfoxide.JOURNAL OF MOLECULAR STRUCTURE,1069(JULY),140-146.
MLA Zheng, Yan-Zhen,et al."Hydrogen-bonding interactions between [BMIM][BF4] and dimethyl sulfoxide".JOURNAL OF MOLECULAR STRUCTURE 1069.JULY(2014):140-146.
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