| 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。 |
| 关键词: 苯巴比妥 甲基丙烯酸 分子印迹聚合物 模拟 制备 |
| DOI： |
| 投稿时间：2014-04-11修订日期：2014-04-30 |
| 基金项目:吉林省自然科学基金(201215180)；吉林省科技发展计划项目(20130206099SF) |
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| Study on the Simulation and Adsorption Property of Phenobarbital Molecular Imprinting System |
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| (College of Resources and Environment,Jilin Agricultural University) |
| 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. |
| Key words: phenobarbital methacrylic acid molecular imprinting polymers simulation preparation |
