【摘要】 以恩诺沙星(ENRO)为模板分子,甲基丙烯酸(MAA)为功能单体,通过密度泛函方法(DFT)模拟模板分子ENRO与功能单体MAA自组装分子印迹聚合物体系的构型,研究模板与单体在其不同印迹比例时形成的稳定复合物的成键情况及反应的结合能,比较ENRO与MAA不同印迹比例时分子印迹相互作用的强弱及其作用原理,探讨ENRO与MAA合成MIPs的最佳印迹比例.计算结果显示,模板分子ENRO与功能单体MAA的印迹比例为1∶4时,制备的复合物结合能最低,结构最稳定.同时采用不同印迹比例合成恩诺沙星分子印迹聚合物(ENRO-MIPs)并测定各聚合物的吸附性,结果印迹比例为1∶4时制备的聚合物的吸附量远大于其他印迹比例聚合物的吸附量.研究表明,实验结果与计算结果具有一致性.因此,理论化学计算模拟对分子印迹聚合物合成时印迹比例的选择具有很好的指导作用.更多还原

【Abstract】 Enrofloxacin( ENRO) was taken as a template molecule and methacrylic acid( MAA) was taken as a functional monomer. To investigate the best imprinting ratio of ENRO and MAA,the density functional theory( DFT) of quantum chemistry was used to simulate the self-assembly system of the molecularly imprinted polymers( MIPs) formed by ENRO and MAA. The geometry optimization,the bonding situation and the binding energies of ENRO with MAA in different proportions were studied. The molecular imprinting mechanism and the interaction strength between ENRO and MAA were also discussed. The results showed that the compound of the ratio of ENRO-MAA( 1∶ 4) had the lowest binding energy and the most stable structure.In addition,the MIPs of different imprinting ratios of ENRO and MAA were prepared to study the binding capacity of the polymers. The experimental results showed that the MIPs synthesized by ENRO and MAA with the ratio of 1∶ 4 had the best adsorption capacity. The results showed that the conclusion of experiments was consistent with the results of calculation. Quantum chemistry could be used to guide the optimization of the imprinting ratio of the MIPs.更多还原