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 .%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。
展开▼
