Synthesis, density functional theory studies, and sorption properties toward some divalent heavy metal ions of a new polystyrene‐supported 4‐(5‐mercapto‐1,3,4‐thiadiazol‐2‐ylimino) pentan‐2‐one polymer

ABSTRACT This work pertains to the synthesis, characterization, DFT, and sorption studies of a novel polystyrene‐supported 4‐(5‐mercapto‐1,3,4‐thiadiazol‐2‐ylimino) pentan‐2‐one Schiff bases from 5‐amino‐1,3,4‐thiadiazole‐2‐thiol (PSAc5A) and acetylacetone chloromethylated polystyrene (PSAc). This material was characterized by FTIR, elemental analysis, transmission electron microscopy, and thermogravimetric analysis (TGA). The chelating properties of the newly synthesized polymer toward the divalent metal Cu(II), Mn(II), Zn(II), and Ni(II) ions in aqueous solutions was studied by means of batch equilibration technique as a function of contact time, pH, mass of resin, and concentration of metal ions using atomic absorption spectrometry (AAS). Results obtained from this investigation revealed that this polymer can be used to remove heavy metal ions from the aquatic environment. In addition, the molecular structural geometry, the theoretical description of charge distribution, chemical reactivity descriptors, frontier molecular orbitals, molecular electrostatic potential (MEP), and electronic and bonding nature of the monomer structure have been investigated by using the density functional theory (DFT) in order to gain insights into the nature of this compound. © 2019 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2020, 137, 48289.