苯巴比妥分子印迹体系模拟与吸附性能研究

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

关键词:  苯巴比妥  甲基丙烯酸  分子印迹聚合物  模拟  制备

Key words:  phenobarbital  methacrylic acid  molecular imprinting polymers  simulation  preparation

摘要:

采用量子化学密度泛函理论（DFT）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与MAA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180~360 nm间；PHN-MIPs的最大饱和吸附量为8.2 mg/g，非印迹聚合物（NIPs）的最大饱和吸附量为3.5 mg/g。

Abstract:

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.