Abstract:

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 investigate the 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 and MAA 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.

Key words: salbutamol, molecular imprinting, functional monomer; computer simulation, preparation