Computational and experimental study of the interactions between ionic liquids and volatile organic compounds

Tingting Gao, Jean Andino, J. Raul Alvarez-Idaboy

Research output: Contribution to journalArticlepeer-review

45 Scopus citations


Computational chemistry calculations were performed to investigate the interactions of ionic liquids with different classes of volatile organic compounds (VOCs), including alcohols, aldehydes, ketones, alkanes, alkenes, alkynes and aromatic compounds. At least one VOC was studied to represent each class. Initially, 1-butyl-3-methylimindazolium chloride (abbreviated as C4mimCl) was used as the test ionic liquid compound. Calculated interaction lengths between atoms in the ionic liquid and the VOC tested as well as thermodynamic data suggest that C4mimCl preferentially interacts with alcohols as compared to other classes of volatile organic compounds. The interactions of methanol with different kinds of ionic liquids, specifically 1-butyl-3-methylimidazolium bromine (C4mimBr) and 1-butyl-3-methylimidazolium tetrafluoroborate (C4mimBF4) were also studied. In comparing C4mimCl, C4mimBr, and C4mimBF4, the computational results suggest that C4mimCl is more likely to interact with methanol. Laboratory experiments were performed to provide further evidence for the interaction between C4mimCl and different classes of VOCs. Fourier transform infrared spectroscopy was used to probe the ionic liquid surface before and after exposure to the VOCs that were tested. New spectral features were detected after exposure of C4mimCl to various alcohols. The new features are characteristic of the alcohols tested. No new IR features were detected after exposure of the C4mimCl to the aldehyde, ketone, alkane, alkene, alkyne or aromatic compounds studied. In addition, after exposing the C4mimCl to a multi-component mixture of various classes of compounds (including an alcohol), the only new peaks that were detected were characteristic of the alcohol that was tested. These experimental results demonstrated that C4mimCl is selective to alcohols, even in complex mixtures. The findings in this work provide information for future gas-phase alcohol sensor design.

Original languageEnglish (US)
Pages (from-to)9830-9838
Number of pages9
JournalPhysical Chemistry Chemical Physics
Issue number33
StatePublished - 2010

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry


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