Abstract: The simulation of interaction processes between barbital(BAR) and 4-vinylpyridine(4-Vpy) were performed basing on the density functional theory of M062 X /6-31G(d,p). The excellent imprinting ratio is 1:3 between BAR and 4-Vpy. The BAR molecular imprinted polymer microspheres(BAR-MIPs) were synthesized by precipitation polymerization. The SEM photographs,the adsorption efficiency,and FT-IR were employed to demonstrate the particle size distribution,properties,and the mechanism of interaction. The experimental results indicate that the diameter of BAR-MIPs is ranging from 120 nm to 390 nm. Analysis of the Scatchard plot reveals that the binding sites of BAR-MIPs to BAR are equal class within the studied concentration range,and the dissociation constant(Kd) and apparent maximum adsorption quantity(Qmax) of BAR-MIPs are 29. 1 mg /L and 13. 1 mg /g,respectively. The study of selective adsorption shows that BAR-MIPs has higher selectivity for BAR than for 1,3-dimethyl barbituric acid(DMBA),2-thiobarbituric acid(TMB),and pelltobarbitalum natricum(PBS).
Template and target information: barbital
Author keywords: Barbital, 4-vinylpyridine, molecular imprinting polymers, simulation, binding capacity