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...