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Computer Simulation and Experimental Investigations of Phenobarbital Molecular Imprinting System

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【作者】 刘俊渤唐珊珊戴正强王岩高芊靳瑞发

【Author】 LIU Jun-Bo;TANG Shan-Shan;DAI Zheng-Qiang;WANG Yan;GAO Qian;JIN Rui-Fa;College of Resources and Environment,Jilin Agricultural University;College of Chemistry and Chemical Engineering,Chifeng University;

【机构】 College of Resources and Environment,Jilin Agricultural UniversityCollege of Chemistry and Chemical Engineering,Chifeng University

【摘要】 The interaction process between the phenobarbital(PHN) and acrylamide(AM) was studied using the M062X/6-31G(d,p) method. The PHN and AM were used as the template and functional monomer,respectively. The molecular electrostatic potential(MEP) was simulated for predicting the reactive sites. The atoms in molecules theory helped to reveal the imprinting mechanism and optimize the molar ratios for PHN and AM. The molecular imprinted polymers(MIPs) containing PHN were synthesized through the precipitation polymerization. The diameter range of the obtained MIPs was from 150 to 390 nm. According to the computational results,MIPs with the molar ratio of PHN and AM equal to 1:6 showed high selective adsorption for PHN. The apparent maximum adsorption quantity(Qmax) of MIPs toward PHN was 7.9 mg/g,and the Qmax of nonimprinted polymer microspheres(NIPs) was 3.2 mg/g. Herein,the studies can provide theoretical and experimental references for the controllable fabrication of MIPs.

【基金】 Supported by the Science and Technology Development Program of Jilin Province(Nos.20150101018JC and 20130206099SF);the National Natural Science Foundation of China(Nos.21302062 and 21563002)
【所属期刊栏目】 theoretical chemistry (2016年12期)
  • 【DOI】10.14102/j.cnki.0254-5861.2011-1238
  • 【分类号】O631.3;O647.3
  • 【被引频次】2
  • 【下载频次】40
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