Thiourea derivatives acting as functional monomers of As(Ш) molecular imprinted polymers: A theoretical and experimental study on binding mechanisms

硫脲 分子印迹聚合物 单体 连接器 化学 氢键 组合化学 密度泛函理论 聚合物 分子动力学 分子结合 分子识别 水溶液 分子 计算化学 有机化学 选择性 计算机科学 操作系统 催化作用
作者
Xiuxiu Wu,Jinyu Shen,Tai Ye,Hui Cao,Min Yuan,Fengqin Yin,Liling Hao,Changzhe Zhang,Fei Xu
出处
期刊:Journal of Hazardous Materials [Elsevier BV]
卷期号:430: 128508-128508 被引量:10
标识
DOI:10.1016/j.jhazmat.2022.128508
摘要

Thiourea derivatives are expected to be potential monomers of As(Ш) molecular imprinted polymers (MIPs) which are used to specifically recognize As(Ш). However, the specific recognition and binding mechanisms between template and monomers are unclear, which limits the practical applications of MIPs in As(Ш)detection. In this work, density functional theory (DFT) calculations, molecular dynamics (MD) simulations and experimental methods were jointly applied to explore the binding interactions between H3AsO3 and thiourea derivatives and environmental factors influences, aiming to find out the best monomer and optimal preparation conditions for H3AsO3 MIPs. Among five monomer candidates, (2, 6-difluorophenyl) thiourea (FT) was calculated to be the most potential one, while allyl thiourea (AT) was the second choice. Configurations of the most stable binding complexes were found out. The optimal solvent was found to be toluene and the bindings were more favorable at pH 7.5 in aqueous solution. Besides, EGDMA was proved as the best cross-linker with the optimal ratio of template: monomer: cross-linker= 2:3:20. Moreover, the binding interactions were identified to be hydrogen bonds, and the non-covalent nature was revealed. These findings provide references for efficient design and preparation of good-performance H3AsO3 MIPs, which can be used to detect and remove As(Ш) from environment.
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