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以邻苯二甲酸二异癸酯(T1)及2个衍生分子T2、T3为模板分子,以α-甲基丙烯酸(MAA)、丙烯酰胺(AM)和3-氨丙基三乙氧基硅烷(APTES)为功能单体,三氯甲烷、甲醇、乙醇及乙腈为致孔剂,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ΔE,以及单体与模板分子在不同溶剂中的溶剂化能。结果表明,APTES与T3以1:1摩尔比结合时形成更为稳定的复合物,最大结合能达到103.6 KJ·mol~(-1);模板分子和功能单体在三氯甲烷中的溶剂化能最小,因此三氯甲烷更适合作为溶剂。通过模拟计算,有助于揭示分子印迹聚合物识别原理,为邻苯二甲酸二异癸酯类的分子印迹聚合物制备提供理论参考。
Using diisodecyl phthalate (T1) and two derivative molecules of T2 and T3 as template molecules, α-methacrylic acid (MAA), acrylamide (AM) and 3-aminopropyltriethoxysilane (APTES) as functional monomer, trichloromethane, methanol, ethanol and acetonitrile as porogen, the configuration, energy and complex reaction of molecularly imprinted polymer pre-assembly system of template molecules and different functional monomers were simulated by quantum chemical method Of the binding energy ΔE, as well as the monomer and template molecules in different solvents solvation energy. The results showed that APTES and T3 formed a more stable complex with the molar ratio of 1: 1, the maximum binding energy reached 103.6 KJ · mol -1. The solvation of template molecule and functional monomer in chloroform Trichloromethane is more suitable as a solvent. Through simulation calculation, it is helpful to reveal the principle of molecularly imprinted polymer recognition and provide a theoretical reference for the preparation of molecularly imprinted polymer of diisodecyl phthalate.