Citation: LIU Jun-Bo, TANG Shan-Shan, DAI Zheng-Qiang, WANG Yan, GAO Qian, JIN Rui-Fa. Computer Simulation and Experimental Investigations of Phenobarbital Molecular Imprinting System[J]. Chinese Journal of Structural Chemistry, ;2016, 35(12): 1840-1848. doi: 10.14102/j.cnki.0254-5861.2011-1238 shu

Computer Simulation and Experimental Investigations of Phenobarbital Molecular Imprinting System

LIU Jun-Bo ^a,*,, ,
TANG Shan-Shan ^a,*,, ,
DAI Zheng-Qiang ^a ,
WANG Yan ^a ,
GAO Qian ^a ,
JIN Rui-Fa ^b

a.
College of Resources and Environment, Jilin Agricultural University, Changchun 130118, China
b.
College of Chemistry and Chemical Engineering, Chifeng University, Chifeng 024000, China

Corresponding author: LIU Jun-Bo, liujb@mail.ccut.edu.cn TANG Shan-Shan, tangshanshan81@163.com
Received Date: 8 April 2016
Accepted Date: 1 July 2016

Fund Project: Science and Technology Development Program of Jilin Province 20150101018JC and 20130206099SFNational Natural Science Foundation of China 21302062 and 21563002

Figures(5)

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 (Q_max) of MIPs toward PHN was 7.9 mg/g, and the Q_max 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.
- phenobarbital,
- acrylamide,
- molecular imprinting polymers,
- simulation,
- preparation
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