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.docVIP

  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 张华，王海军** 5 10 （江南大学化学与材料工程学院，江苏 无锡 214122） 摘要：运用量子化学计算方法中的密度泛函理论，在 B3LYP/6-311++G**理论水平上对氨基 酸离子液体[bmim][Gly]（1-甲基-3-丁基咪唑阳离子甘氨酸阴离子）、[bmim][Gly]与水或 甲醇的混合二元体系进行构型优化和频率分析。计算得到了它们相应的稳定几何构型并计算 了分子间的相互作用能，在此基础上进一步对分子间的相互作用进行了 AIM 和 NBO 分析，解 释了氢键对其微观结构和性质的影响。最后通过全反射红外光谱实验和理论计算光谱的结 合，用计算解释实验的结果，用实验证明计算的可靠性，探索离子液体宏观性质随微观结构 变化的规律，最终实现了对甘氨酸离子液体的水溶液和醇溶液的微观结构的合理解释。 关键词：氨基酸离子液体；水；甲醇；密度泛函；分子间氢键；红外光谱 中图分类号：O6-04 15 A Theoretical and Experimental Study the ionic liquids of [bmim][Gly] and the Water or Methanol mixed system ZHANG Hua, WANG Haijun (School of Chemical and Material Engineering, Jiangnan University, JiangSu WuXi 214122) 20 25 30 35 40 Abstract: The 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. Keywords: Amino acid ionic liquid; Water; Methanol; Density functional theory; Intermolecular H-bond; IR spectra 0 引言 目前，离子液体的研究已经得到了迅猛的发展[1-6]。离子液体与超临界流体、电化学、 生物、纳米、信息等技术的结合，进一步拓展了离子液体的发展空间和功能[7-10]。除了具有 液态温度范围宽