The present work reports the successful synthesis of a novel Pb²⁺ ion-imprinted polymer (Pb-IIP) based on a rhodizonate-like selective ligand by precipitation. Three functional monomers, namely acid acrylic (ACRY), 2-acrylamido-2-methylpropane sulfonic acid (AMPSA) and allylamine (ALLY), were chosen by computer simulation using density functional theory (DFT). The materials obtained were applied for the selective removal of Pb²⁺ from aqueous solutions and were characterized by Fourier transform Infra-red (FTIR), scanning electronic microscopy (SEM) and flame atomic absorption spectrometry (FAAS). The results obtained from the adsorption experiments performed under optimal conditions were in good agreement with the computational design and showed that IIP-AMPSA exhibited a relatively higher adsorption capacity for Pb²⁺ (51.84 mg g⁻¹) than IIP–ACRY (31.02 mg g⁻¹) and IIP-ALLY (12.90 mg g⁻¹). Kinetics studies showed that the adsorption process followed a pseudo second-order reaction rate, and equilibrium was reached after 10 min of reaction. The Temkin isotherm model was found to be the most appropriate for fitting the experimental data, indicating that the adsorption process occurred in the active centers with heterogeneous surface. Based on the application of IIP-AMPSA, the relative selectivity coefficients obtained for Pb²⁺ in the presence of Cu²⁺, Ni²⁺, Cd²⁺, Zn²⁺, Co²⁺, and Fe²⁺ were in the range of 89–128. The practical application of IIP-AMPSA showed that the recovery rate of Pb²⁺ from river samples was almost 100%; this can be attributed to the imprinted cavities and specific binding sites that were created, which, positioned in a predetermined orientation, formed a well-defined coordination geometry through the rhodizonate ligand.

本工作报告了沉淀法成功合成了基于类Rhodizonate选择性配体的新型Pb ²⁺离子印迹聚合物（Pb-IIP）。使用密度泛函理论（DFT）通过计算机模拟选择了酸性丙烯酸（ACRY），2-丙烯酰胺基-2-甲基丙烷磺酸（AMPSA）和烯丙胺（ALLY）这三种功能单体。将获得的材料用于选择性去除Pb ²⁺从水溶液中提取，并通过傅立叶变换红外（FTIR），扫描电子显微镜（SEM）和火焰原子吸收光谱（FAAS）进行表征。在最佳条件下进行的吸附实验获得的结果与计算设计吻合良好，表明IIP-AMPSA对Pb ²⁺（51.84 mg g ^-1）的吸附容量比IIP-ACRY（31.02 mg g）更高。^-1）和IIP-ALLY（12.90 mg g ^-1）。动力学研究表明，吸附过程遵循假二级反应速率，反应10分钟后达到平衡。发现Temkin等温模型最适合拟合实验数据，表明吸附过程发生在表面异质的活性中心。根据IIP-AMPSA的应用，在Cu 2 ⁺，Ni 2 ⁺，Cd 2 ⁺，Zn 2 ⁺，Co ²⁺和Fe ²⁺的存在下获得的Pb ²⁺的相对选择性系数在89-128。IIP-AMPSA的实际应用表明Pb ²⁺的回收率来自河流样本的数据几乎是100％；这可以归因于形成的压印腔和特定的结合位点，它们以预定的方向定位，通过Rhodizonate配体形成了定义明确的配位几何。