期刊
JOURNAL OF SEPARATION SCIENCE
卷 38, 期 6, 页码 1065-1071出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/jssc.201401309
关键词
Computational simulations; Functional monomers; Molecularly imprinted polymers; Salbutamol
资金
- Natural Science foundation [201215180]
- Science and technology developmental plan [20130206099SF]
- Science and technology of the Education Department of Jilin Province [201359]
The quantum chemical method was applied for screening functional monomers 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 imprinted molecule, and solvation energy. The mechanism of action between salbutamol and methacrylic acid was also discussed. The theoretical results show that salbutamol interacts with functional monomers by hydrogen bonds, and the salbutamol-imprinted 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.
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