Computational strategies have been employed to investigate the influence of the nature of monomers and cross-linker in order to design three dimensional imprinted polymers with selective recognition sites for L-phenylalanine benzyl ester (L-PABE) molecule. Here, computational chemistry methods were applied to screen the molar quantity of functional monomers that interact with one mole of the template molecule. Effects of the nature of functional monomer, cross-linker, and molar ratio were determined computationally using density functional calculations with B3LYP functional and generic 6–31G basis set. Methacrylic acid (MAA) and ethylene glycol dimethacrylate (EGDMA) were used as the functional monomer and crosslinking agent, respectively. L-PABE imprinted polymer layered on multiwalled carbon nanotube (MWCNT) and conventional bulk MIP were synthesised and characterized as well. To investigate the influence of pre-organization of binding sites on the selectivity of L-PABE, respective non-imprinted polymers were also synthesised. MWCNT-MIPs and MIPs exhibited the highest adsorption capacity towards L-PABE. The synthesized polymers revealed characteristic adsorption features and selectivity towards L-PABE in comparison with those of its enantiomer analogues.

为了设计具有对L-苯丙氨酸苄基酯（L-PABE）分子具有选择性识别位点的三维印迹聚合物，已采用计算策略来研究单体和交联剂性质的影响。在这里，应用计算化学方法来筛选与一摩尔模板分子相互作用的功能单体的摩尔量。功能性单体，交联剂和摩尔比对性质的影响是通过使用B3LYP官能团和通用6–31G基础集的密度泛函计算确定的。分别使用甲基丙烯酸（MAA）和乙二醇二甲基丙烯酸酯（EGDMA）作为功能单体和交联剂。合成并表征了在多层碳纳米管（MWCNT）上层压的L-PABE印迹聚合物和常规本体MIP。为了研究结合位点的预组织对L-PABE选择性的影响，还合成了相应的非印迹聚合物。MWCNT-MIP和MIP对L-PABE表现出最高的吸附能力。合成的聚合物与其对映异构体类似物相比，表现出特征性的吸附特征和对L-PABE的选择性。