沙丁胺醇与不同功能单体分子的印迹作用

采用密度泛函理论(DFT)的LC-WPBE方法,以沙丁胺醇(SAL)为模板分子,甲基丙烯酸(MAA)、丙烯酰胺(AM)和4-乙烯基吡啶(4-VP)为单一功能单体,MAA和AM为混合功能单体,模拟SAL与单一功能单体和混合功能单体分子印迹聚合物(MIPs)自组装体系的构型,并讨论其稳定复合物的成键作用位点及数目、自然键轨道(NBO)电荷的转移、结合能及溶剂化能,以及SAL与功能单体间相互作用的原理.计算结果表明,SAL与功能单体间均通过氢键形成分子结构互补的有序排列复合物,单体中MAA与SAL模板分子间的相互作用更强,且在印迹比例为1∶4,以乙腈(ACN)为溶剂时,复合物能量最低,电荷的转移趋势最大.基于计算结果,采用沉淀聚合法制备不同印迹比例沙丁胺醇分子印迹聚合物(SAL-MIPs),结果表明,印迹比例1∶4时制备的聚合物吸附量最大,实验结果与计算结果相符.

Molecular Imprinted Interaction between Salbutamol and Each of Different Functional Monomers

SAL was taken as a template, methacrylic acid (MAA), acrylamide (AM), and 4-vinyl pyridine (4-VP) were taken as single functional monomers, MAA and AM were taken as hybrid functional monomers. Density functional theory (DFT) at the LC WPBE level was used to investigatethe geometry configuration optimization, the action sites, the natural bond orbital (NBO) charges, the binding energies of the imprinted molecule, and the solvation energy. The mechanisms between salbutamol and each of different functional monomers were discussed. The results show that SAL interacted with the functional monomers by hydrogen bonds, and they were matchable in steric structure and chemical groups, resulting in ordered compounds. The interaction between SAL andMAA is the strongest. The polymer with a ratio of SAL MAA (1∶4) in acetonitrile (ACN) had the lowest binding energy and the maximum charge transfer trend. Under the guidance of calculation results, the SAL MIPs were synthesized by the precipitation polymerization. The results indicate that when the ratio of SAL MAA is 1∶4, the SAL MIPs have the maximum adsorption capacity, and the conclusion of experiment is consistent with the results of calculation.