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以槲皮素为模板分子,以甲基丙烯酸(MAA)、三氟甲基丙烯酸(TFMAA)、丙烯酰胺(AM)、N-乙烯基吡咯烷酮(NVP)、2-乙烯基吡啶(2-VP)、4-乙烯基吡啶(4-VP)六种物质分别作为功能单体,运用量子化学方法模拟模板分子与不同功能单体的分子印迹聚合物预组装体系的构型、能量及复合反应的结合能△E,以讨论不同功能单体对分子印迹聚合物识别性能的影响,结果4-VP的印迹效应最好。通过模拟,有助于解释实验现象以及选择印迹效应更好的功能单体。
Using quercetin as a template molecule, the target compounds were synthesized with MAA, TFMAA, AM, N-vinylpyrrolidone (NVP), 2-vinylpyridine , 4-vinylpyridine (4-VP) were used as functional monomers respectively, and the configuration, energy and combination reaction of the template molecule and the molecularly imprinted polymer pre-assembly system with different functional monomers were simulated by quantum chemical method △ E can be used to discuss the effect of different functional monomers on the recognition performance of molecularly imprinted polymers. As a result, 4-VP has the best imprinting effect. Through simulation, help to explain the experimental phenomena and select better functional imprinted monomer.