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.

硫脲衍生物有望成为用于特异性识别 As(Ш) 的 As(Ш) 分子印迹聚合物 (MIP) 的潜在单体。然而，模板与单体之间的特异性识别和结合机制尚不清楚，这限制了MIPs在As(Ш)检测中的实际应用。本工作结合密度泛函理论（DFT）计算、分子动力学（MD）模拟和实验方法，探索H ₃ AsO ₃与硫脲衍生物的结合相互作用及环境因素的影响，旨在寻找最佳单体和H ₃ AsO ₃的最佳制备条件MIP。在五种候选单体中，（2, 6-二氟苯基）硫脲（FT）被认为是最有潜力的一种，而烯丙基硫脲（AT）是第二选择。发现了最稳定的结合复合物的构型。发现最佳溶剂是甲苯，在水溶液中的 pH 值为 7.5 时结合更有利。此外，EGDMA被证明是最佳的交联剂，模板：单体：交联剂=2:3:20的最佳比例。此外，结合相互作用被确定为氢键，并揭示了非共价性质。这些发现为高效设计和制备性能良好的 H ₃ AsO ₃ MIP 提供了参考，该 MIP 可用于检测和去除环境中的 As(Ш)。