苯巴比妥分子印迹体系模拟与吸附性能研究

采用量子化学密度泛函理论（DEF）的M062X／6—31g（d,p）方法，模拟苯巴比妥（PHN）与甲基丙烯酸（MAA）功能单体的相互作用，讨论60℃乙腈溶剂中PHN-9MAA在不同反应比例下的氢键键合情况，确定PHN与MAA的最佳反应比例为1：6，并利用吸附性实验进行了验证。然后，采用沉淀聚合法制备反应比例为1：6的苯比妥分子印迹聚合物（PHN—MIPs），并对PHN—MIPs微球形貌、静态与动态吸附性能等进行分析。结果表明，PHN—MIPs为微球形状，分散性良好，粒径在180～360nm间；PHN—MIPs的最大饱和吸附量为8．2mg／g，非印迹聚合物（NIPs）的最大饱和吸附量为3．5mg／g。

Study on the Simulation and Adsorption Property of Phenobarbital Molecular Imprinting System

The interaction processes between the phenobarbital （PHN） and the methacrylic acid （MAA） were performed basing on the density functional theory of the M062X/6- 31g （d, p ） method. Furthermore, we discussed the hydrogen bonding conditions of the PHN molecular imprinted polymers （PHN- MIPs ） in acetonitrile. The excellent molar ratio is 1 ： 6 for PHN and MAA, and this molar ratio was proved via adsorption experiment. The PHN- MIPs was synthesized by precipitation polymerization. The SEM photographs, static adsorption efficiency, and the dynamic adsorption efficiency were employed to demonstrate the PHN-MIPs. The experimental results indicate that the PHN-MIPs present perfect microspheres, and its diameter is ranging from 180 nm to 360 nm. The apparent maximum adsorption quantity （Qmax） of PHN-MIPs is 8.2 mg/g, and the Qmax of the nonimprinted polymer microspheres is 3.5 mg/g.