生体分子研究と治療学ジャーナル

概要

Study on the Structures and Interactions Binary System Composed by the Ionic Liquids [Bmim][Ala] and Water /Methanol Using the Vibrational Spectra

Siqi Yan, Hua Zhang, Jianhua Liu and Haijun Wang

The molecular geometry and vibrational frequencies of the Amino acid ILs 1-butyl-3-methylimidazolium ?-aminopropionic acid salt ([bmim][Ala]), [bmim][Ala] and water /Methanol were investigated by the density functional theory (DFT) at the hybrid Becke 3-Lee-Yang-Parr (B3LYP)/6-311++G** level. Attenuated total reflection-Fourier transform infrared spectroscopy (ATR-FTIR) of the [bmim][Ala], [bmim][Ala] and water /Methanol have been recorded at different concentrations. The observed vibrational spectra have been resolved and assigned in detail by comparison to the calculated results. The results indicate that the vibrational frequencies obtained by DFT (B3LYP) are in good agreement with the experiment results. The forms and the effect of the hydrogen bond that exist between [bmim][Ala] and water/Methanol have been investigated from the point view of the interaction.