甘氨酸离子液体与水和甲醇混合体系的理论计算与实验研究

he molecular geometry and vibrational frequencies of the Amino acid ILs [bmim][Gly](1-butyl-3-methylimidazolium glycine acid salt) , [bmim][Gly] and Water /Methanol were investigated by the density functional theory (DFT) at the B3LYP/6-311++G** level. The stable geometries were obtained and characterized. The nature of the [bmim][Gly] and Water /Methanol interactions were analyzed by the atoms in molecules theory (AIM), harmonic vibrational frequency and the natural bond orbital analysis (NBO). We explained the hydrogen bonding effect on the microstructure and microscopic properties. Finally, through the combination of the ATR-FTIR spectroscopy experiments and theoretical spectra , experimental results could be illustrated by the theoretical calculations, and also the experiments proved the reliability of the calculations . Exploring the changing law of the macroscopic properties of ionic liquids along with the micro-structural changes, ultimately a reasonable explanation of the microscopic structure of [bmim][Gly] /Water solution and [bmim][Gly] /Methanol solution could be realized.