Theoretical and experimental studies on the performances of barbital-imprinted systems

• Published in: Journal of separation science 2015-12, Vol.38 (23), p.4105-4110
• Main Authors: Liu, Jun-Bo, Wang, Yan, Su, Ting-Ting, Li, Bo, Tang, Shan-Shan, Jin, Rui-Fa
• Format: Article
• Language: English
• Subjects: Acetonitrile; Adsorption; Barbital; Computer simulations; Constants; Density functional theory; Functional monomers; Imprinted polymers; Molecularly imprinted polymers; Monomers; Optimization; Pharmacology; Polymers; Precipitation (chemistry)
• ISSN: 1615-9306; 1615-9314
• DOI: 10.1002/jssc.201500891

By using density functional theory, we studied the interaction process between barbital and 2‐vinyl‐4,6‐diamino‐1,3,5‐triazine in acetonitrile at 333 K. Barbital and 2‐vinyl‐4,6‐diamino‐1,3,5‐triazine were used as the template and functional monomer, respectively. The molecularly imprinted polymer microspheres containing barbital and 2‐vinyl‐4,6‐diamino‐1,3,5‐triazine were synthesized through precipitation polymerization. After removing the template molecule barbital, the average diameter of the obtained molecularly imprinted polymers was 1.45 μm. By optimizing the molar ratio of barbital and the 2‐vinyl‐4,6‐diamino‐1,3,5‐triazine, the resulting molecularly imprinted polymers showed the highest adsorption for the barbital. The analysis of the Scatchard plot revealed that the dissociation constant (Kd) and apparent maximum adsorption quantity (Qmax) of the molecularly imprinted polymers were 30.69 mg/L and 8.68 mg/g, respectively. The study of selective adsorption showed that molecularly imprinted polymers exhibited higher selectivity for barbtital than that for 1,3‐dimethyl barbituric acid and pentobarbital. Herein, the studies can provide theoretical and experimental references for the barbital‐imprinted system.