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The quantum chemical method was applied for screening functionalmonomers in the rational design of salbutamol-imprinted polymers. Salbutamol was the template molecule, and methacrylic acid was the single functional monomer. The LC-WPBE/6–31G(d,p) method was used to investigate the geometry optimization, active sites, natural bond orbital charges, binding energies of the imprintedmolecule, and solvation energy. Themechanism of action between salbutamol and methacrylic acid was also discussed. The theoretical results show that salbutamol interacts with functionalmonomers by hydrogen bonds, and the salbutamolimprinted polymers with a ratio of 1:4 (salbutamol/methacrylic acid) in acetonitrile had the highest stability. The salbutamol-imprinted polymers were prepared by precipitation polymerization. The experimental results indicated that the maximum adsorption capacity for salbutamol toward molecularly imprinted polymers was 7.33 mg/g, and the molecularly imprinted polymers had a higher selectivity for salbutamol than for norepinephrine and terbutaline sulfate. Herein, the studies can provide theoretical and experimental references for the salbutamol molecular imprinted system. [ABSTRACT FROM AUTHOR]