CAJ | 학술논문

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。
채용양자화학밀도범함이론（ DFT）적M062X／6-31g（ d，p）방법，모의분파비타（ PHN）여갑기병희산（ MAA）공능단체적상호작용，토론60℃을정용제중PHN여MAA재불동반응비례하적경건건합정황，학정PHN여MAA적최가반응비례위1∶6，병이용흡부성실험진행료험증。연후，채용침정취합법제비반응비례위1：6적분비타분자인적취합물（ PHN-MIPs），병대PHN-MIPs미구형모、정태여동태흡부성능등진행분석。결과표명，PHN-MIPs위미구형상，분산성량호，립경재180～360 nm간；PHN-MIPs적최대포화흡부량위8．2 mg／g，비인적취합물（ NIPs）적최대포화흡부량위3．5 mg／g。
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.