The density functional theory was applied to simulate the self-assembly system of molecularly imprinted polymers specific for α-lipoic acid (ALA-MIPs) with N-isopropyl acrylamide (NIPAM) as a functional monomer at the B3LYP level. At the simulated optimal ALA-to-NIPAM, ALA-MIPs were prepared with ethylene glycol dimethacrylate (EGDMA) as a cross-linker and 2,2＇-azodiisobutyronitrile (AIBN) as an initiator by bulk polymerization, and the morphology and structure of ALA-MIPs were characterized by scanning electron microscopy (SEM) and Fourier transform infrared spectroscopy (FT-IR). The adsorption capacity was evaluated as well. The computational simulation results indicated that the template and the functional monomer at a molar ratio of 1:2 could form stable structures. There were two kinds of binding sites found in the obtained ALA-MIPs; the corresponding dissociation constants were 6.969 7 × 10-5and 1.558 5 × 10-5mol/L, and the maximum adsorption capacities of ALA onto ALA-MIPs were 12.145 and 104.06 mg/g, respectively. Moreover, the ALA-MIPs showed a good selectivity for ALA and its analogues compared with the non-imprinted polymers (NIPs).%采用密度泛函理论,在B3LYP水平下模拟计算以N-异丙基丙烯酰胺(N-isopropyl acrylamide,NIPAM)为功能单体的硫辛酸分子印迹聚合物(α-lipoic acid molecularly imprinted polymers,ALA-MIPs)自组装体系.在计算优化的印迹比例下,以乙二醇二甲基丙烯酸酯为交联剂,偶氮二异丁腈为引发剂,采用紫外引发本体聚合法制备了ALA-MIPs,利用扫描电子显微镜和傅里叶变换红外光谱对其形貌和结构做了表征,并对ALA-MIPs的吸附性能做了研究.结果表明,计算模拟ALA与NIPAM形成稳定复合物的印迹比例为1∶2,在此印迹比例下制备的ALA-MIPs中存在两类结合位点,平衡解离常数分别为6.969 7×10－5mol/L和1.558 5×10－5mol/L,最大吸附量分别为12.145 mg/g和104.06 mg/g,并且与非印迹聚合物相比,ALA-MIPs对ALA具有较好的选择吸附性能.
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