分子模拟-活性自由基聚合法制备山奈酚分子印迹整体柱及其性能评价

摘要

Molecular simulation was used to study the interaction between template molecule and functional monomer to shorten the optimization time for the functional monomer and the ratio of functional monomer and template molecule.Kaempferol molecularly imprinted polymerization (MIP) monolithic column was therefore synthesized by reversible addition-fragmentation chain-transfer (RAFT) polymerization with dibenzyltrithiocarbonate (DBTTC) and ethyleneglycoldim ethacrylate (EDMA) as RAFT and cross-linking agent, respectively, whereas methacrylic acid (MAA) was the optimal functional monomer with the molar ratio of kaempferol/MAA of 1∶4 from molecular simulation results.The results indicate that molecular simulation is useful to simplify the experimental procedure, and DBTTC as RAFT agent can provide more adjustable and better MIP monolithic column.%通过分子模拟研究模板分子与功能单体的相互作用,可以缩短优化时间,为选取合适的功能单体以及模板分子/功能单体比例提供依据.本研究以山奈酚为模板分子,通过分子模拟优化实验条件,确定以甲基丙烯酸(MAA)为最优的功能单体,山奈酚/MAA最佳比例为1∶4 (w/w).此外,以二苄基三硫代碳酸酯(DBTTC)为可逆加成-链断裂转移剂,乙二醇二甲基丙烯酸酯(EDMA)为交联剂,实现了仅需优化引发剂和可逆加成-断裂链转移聚合(RAFT)试剂即可制得性能优异的山奈酚分子印迹整体柱.此整体柱对山奈酚和相似物槲皮素的分离度为1.52,相对标准偏差为1.8%.实验结果表明,分子模拟计算简化了实验步骤,以DBTTC为RAFT试剂得到了具有更好形态和结构的分子印迹整体柱.