己烯雌酚分子印迹聚合物的合成及吸附性

Study on synthesis and adsorbability of diethylstilbestrol molecularly imprinted polymers

以己烯雌酚(DES)为印迹分子,甲基丙烯酸(MAA)为功能单体,采用沉淀聚合法制备了DES分子印迹聚合物(DES-MIPs)。采用密度泛函理论LC-ωPBE/6-31G(d,p)方法,模拟优化DES和MAA作用的摩尔比例,并考察了DES印迹作用的机理。通过静态吸附、动态吸附、选择吸附、竞争吸附方法考察了DES-MIPs的亲和性与选择性。结果表明:DES与MAA之间通过氢键相互作用,当DES与MAA摩尔比为1∶5时,形成DES-MAA有序排列的复合物氢键数目最多(9),结合能最低(-146.62 kJ/mol)。该条件下制备的DES-MIPs对DES的最大吸附量为60.17 mg/g,且其动力学吸附符合准二级动力学模型。在一元及二元吸附体系中,DES-MIPs对DES都具有优异的选择吸附性。

Diethylstilbestrol(DES) and methacrylic acid(MAA) were respectively empolyed as the imprinting molecule and functional monomer to prepare the DES molecularly imprinted polymers(DES-MIPs)using precipitation polymerization method.The molar ratio of DES to MAA was simulated and optimized using LC-ωPBE/6-31G(d,p) methodm and the imprinting action was explored.The affinity and selectivity of DES-MIPs were analyzed by static adsorption,dynamic adsorption,selective adsorption,and competitive adsorption.The results showed that DES interacts with MAA through hydrogen bonds.When the molar ratio of DES to MAA was 1∶5,the formed DES-MAA ordered complex possessed the largest amount of hydrogen bonds(9) and the lowest binding energy(-146.62 kJ/mol).The maximum adsorption capacity of DES-MIPs to DES was about 60.17 mg/g under the present condition.The adsorption of DES-MIPs to DES is consistent with the quasi-secondary kinetic model.The selective adsorption of DES-MIPs to DES are excellent both in single and binary adsorption systems.