Abstract: Molecularly imprinted polymers(MIPs) for theophylline were synthesized using methacrylic acid as monomer, ethylene glycol dimethylacrylate as crosslinker, chloroform, tetrahydrofuran and dimethyl sulfoxide as individual solvent, respectively. The adsorption performance of the imprinted polymers was determined in terms of capacity and selectivity, and the polymer synthesized by using chloroform as solvent resulted in the highest capacity and selectivity.The adsorption mechanism was investigated by using Scatchard analysis. ¹H NMR was used to assess the formation of H-bond between imprinted molecule and monomer in order to provide an insight into the molecular interaction between solvent with template molecule and monomer, respectively. The solvation energy, an intensity index of the molecular interactions between solvent with imprinted molecule and solvent with monomer was calculated with the Density Functional Theory (DFT) method. The MIPs synthesized in the solvent that provided lower solvation energy resulted in better molecular recognition ability, which was in good agreement with experimental observation and ¹H NMR analysis.The results show the importance of solvent choice in molecular imprinting and demonstrate that computational quantum chemistry analysis can assist in choosing a solvent for the synthesis of MIPs.

摘要： 以茶碱为印迹分子，甲基丙烯酸为功能单体，二甲基丙烯酸乙二醇酯为交联剂，以氯仿、二甲基亚砜和四氢呋喃为溶剂，合成了分子印迹聚合物并测定了其对茶碱分子的识别能力，实验结果显示，在氯仿中合成的MIPs的分子识别性能最佳.综合Scatchard分析吸附行为、¹H NMR测定氢键以及量子化学中的密度泛函计算印迹分子和单体分子的溶剂化能等方法，研究聚合反应的溶剂体系对于印迹聚合物分子识别能力的影响及其作用机制.计算结果显示：采用与印迹分子和单体相互作用力较弱的溶剂体系所合成的印迹聚合物具有较高的分子识别性能.这与¹H NMR分析结果和吸附测定实验结果具有一致性.上述结果表明，溶剂对于分子印迹聚合物的分子识别性能具有重要的影响，而计算量子化学分析对于分子印迹介质合成时的溶剂体系选取和优化具有很好的指导作用.