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在研究大黄酚分子印迹聚合物制备过程中,为选择合适的功能单体,首先采用PM3量化计算方法,得出大黄酚与4-乙烯吡啶、甲基丙烯酸之间的结合能分别为-768.91 kJ/mol和-14.78 kJ/mol,表明4-乙烯吡啶与大黄酚的作用力更强,是较好的功能单体;又采用紫外预组装的实验方法优化选择功能单体,得出与上述一致的结论;同时实验确定大黄酚与4-乙烯吡啶最佳反应比为1:4。因此,以此单体和反应比去合成大黄酚印迹(MIP)和非印迹聚合物(NMIP),采用平衡吸附实验表征MIP的吸附性能和选择性,并推测其作用机理。结果表明:MIP对大黄酚及结构相似物的分配系数均大于NMIP;MIP对大黄酚的结合容量大大高于NMIP,对大黄酚的分配系数大于其结构类似物;由此说明:合成的MIP具有一定的印迹效果,4-乙烯吡啶与大黄酚(及其类似物)的作用可能产生于羟基蒽醌骨架上。研究表明:实验结果和量化计算具有一致性,量化计算方法对分子印迹聚合物合成时功能单体的选择具有很好的指导作用。
In the study of chrysophanol molecularly imprinted polymer preparation, in order to select the appropriate functional monomer, the first PM3 quantification calculation method, obtained chrysophanol and 4-vinylpyridine, methacrylic acid binding energy was -768.91 kJ / mol and -14.78 kJ / mol, indicating that 4-vinylpyridine and chrysophanol stronger force, is a better functional monomer; and UV pre-assembly of experimental methods to optimize the selection of functional monomers, obtained consistent with the above The results showed that the optimum reaction ratio of chrysophanol with 4-vinylpyridine was 1: 4. Therefore, MIP and NMIP were synthesized by this monomer and reaction ratio. The adsorption properties and selectivity of MIP were characterized by equilibrium adsorption experiments, and the mechanism of action was also inferred. The results showed that the distribution coefficients of MIP to chrysophanol and its structural analogues were all larger than that of NMIP. The binding capacity of MIP to chrysophanol was much higher than that of NMIP and the partition coefficient of chrysophanol was larger than that of its analogues. Thus, A certain imprinting effect, 4 - vinyl pyridine and chrysophanol (and its analogues) may be the role of the hydroxyl anthraquinone skeleton. The results show that the experimental results are in good agreement with the quantitative ones, and the quantitative calculation method can guide the selection of functional monomers during the synthesis of molecularly imprinted polymers.