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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.
Using enrofloxacin (ENRO) as the template molecule and methacrylic acid (MAA) as the functional monomer, the configuration of the molecularly imprinted polymer system was simulated by density functional theory (DFT) between template molecule ENRO and functional monomer MAA To study the bond formation and the binding energy of the stable complex formed by the template and the monomer at different imprinting ratios, and to compare the molecular imprinting interaction between ENRO and MAA at different imprinting ratios, and to explore the interaction between ENRO and MAA synthesis of MIPs the best imprinting proportion.The results show that the template molecule ENRO functional monomer MAA imprinting ratio of 1: 4, the prepared composite lowest binding energy, the structure of the most stable at the same time using different imprinted ratio of Enoch (ENRO-MIPs) were prepared and the adsorbability of each polymer was determined. As a result, the adsorption capacity of polymers prepared at the imprinting ratio of 1: 4 was much larger than that of other imprinted polymers. The results of experiments The results are in good agreement with the calculated results. Therefore, the theoretical calculation of chemical calculation can be a good guide to the choice of imprinting ratio in the synthesis of molecularly imprinted polymers.