【摘要】 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。更多还原

【Abstract】 The geometry optimization,energy and binding energy of imprinted molecule with functional monomer were studied by Gaussian 03.Quercetin is taken as template molecule,and methacrylic acid(MAA),2-(trifluoromethyl )propenoic acid(TFMAA), Acrylamide(AM),N-vinyl-2-pyrrolidinone(NVP),2-Vinylpyridine(2-VP) and 4-Vinylpyridine(4-VP) are taken as functional monomer,respectively.The order of the binding energy of Quercetin with the above monomers was discussed,and the highest binding energy is 4-VP.It is helpful to interpret experiment phenomena and found functional monomer selectivity.更多还原