中文摘要：

采用红外光谱法和量子化学计算法（密度泛函B3LYP方法）,分别对常见离子液体1-甲基-3-丁基咪唑六氟磷酸盐和含羟基的咪唑型离子液体提取水环境中的壬基酚的提取机理进行了研究。研究结果显示常见离子液体与壬基酚相互作用前后的红外谱图上没有氢键存在的迹象,而含羟基的离子液体在与壬基酚作用后其羟基峰发生了明显的红移。量子化学计算结果表明常见离子液体中的阳离子[BMIM]＋与壬基酚发生了C—H…O氢键相互作用;而含羟基的离子液体中的阳离子[C4H9OHIM]＋与壬基酚发生了O—H…O氢键相互作用。两种研究方法结果均显示含羟基的离子液体与壬基酚的氢键作用比常见离子液体强,导致其对壬基酚的萃取率也大,此机理研究结果与萃取实验结果完全吻合。

英文摘要：

The interaction mechanism of the typical ionic liquid（IL） 1-methyl-3-butyl imidazolium hexafluorophosphate（）,imidazolium ionic liquid with hydroxyl group and nonylphenol（NP） was studied through infrared（IR） spectroscopy and quantum chemical calculations for density functional theory.The results indicated the hydrogen bonds could not be found in the IR spectra before and after IL extracting NP while the absorption peaks of the hydroxyl group of the ILs containing hydroxyl group have red shifts after the ILs extracting NP.It could be seen in the theoretical calculation that the cation ＋ of has the C—H…O hydrogen bond interaction with NP.The O—H…O type hydrogen bond could also be formed between the cation [C4H9OHIM]＋ of the IL with hydroxyl group and NP.It could be concluded through the two mechanism study methods that the strength of hydrogen bond between the IL with hydroxyl group and NP was bigger than the one between the typical IL and NP,followed by the bigger extraction efficiency of NP by the former,which coincided with the extraction experiment result.