中文摘要：

为了研究离子液体1,3-二甲基-咪唑四氟硼酸修饰的大孔树脂对茶多酚的吸附机理,首先对大孔树脂进行结构修饰,测试改性大孔树脂对茶叶提取物中几种茶多酚的吸附作用,发现其对表没食子儿茶素没食子酸脂（EGCG）的吸附容量最大.采用密度泛函理论B3LYP/6-31G（d,p）方法,研究改性大孔树脂对EGCG吸附作用机理.优化了改性大孔树脂、EGCG及二者形成的稳定吸附络合物的几何结构,计算了改性大孔树脂与EGCG的相互作用能.红外光谱（IR）分析表明,离子液体成功键合在大孔树脂上;密度泛函理论研究表明,改性大孔树脂与EGCG间通过氢键作用形成络合物,且随着吸附剂用量增加,吸附络合物变得更加稳定.理论研究较好地解释了实验结果.

英文摘要：

The adsorption mechanism of a ionic liquid functionalized（CH2[MMIM][BF-4]）with EGCG（one of the tea polyphenol）has been investigated using density functional theory calculations at B3LYP/6-31G（d,p）level of theory.Solvent effects on these species are explored using calculations that included a polarizable continuum model（PCM）.The geometry structure,interaction energies and the infrared（IR）spectra for the stable reactants and the adsorption complexes are obtained and analyzed.The results show that the hydrogen-bonding have been formed in the adsorption complexes.The resin with ionic liquid group has the highest adsorption capacity for EGCG.The adsorption complexes become more and more stable as increasing the number of adsorbents.Theoretical study is in good explanation for the experimental results.