中文摘要：

使用Gaussian 03软件研究了以苯丙氨酸为模板,甲基丙烯酸为功能单体,乙二醇二甲基丙烯酸酯为交联剂,三氟乙酸为助溶剂的分子印迹预组装体系。通过计算机模拟考察了功能单体浓度、交联剂浓度和助溶剂浓度对模板-功能单体复合物浓度的影响,从理论上计算了苯丙氨酸分子印迹聚合物的最佳合成条件。通过模拟,有助于解释实验现象以及合成高特异性和亲和性分子印迹聚合物。

英文摘要：

The pre-organization system of molecularly imprinted polymer with phenylalanine as template, methacrylic acid as functional monomer, ethylene glycol dimethacrylate as crosslinking agent and triflouroacetic acid as auxiliary solvent was studied by Gaussian 03. The influence of concentration of monomer, crosslinking agent and auxiliary solvent on the concentration of template-monomer complex was investigated by computer simulation. The optimized synthesis condition of phenylalanine molecularly imprinted polymer was also studied theoretically. It is helpful to interpret experiment phenomena and synthesize molecularly imprinted polymer with high affinity and selectivity.