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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
Author(s) -
Madani Salim,
Charef Noureddine,
Hellal Abdelkader,
Garcia Daniel L.,
Garcia Marta F.,
Arrar Lekhmici,
Mubarak Mohammad S.
Publication year - 2020
Publication title -
journal of applied polymer science
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.575
H-Index - 166
eISSN - 1097-4628
pISSN - 0021-8995
DOI - 10.1002/app.48289
Subject(s) - thermogravimetric analysis , polystyrene , chemistry , aqueous solution , metal ions in aqueous solution , sorption , polymer chemistry , density functional theory , polymer , reactivity (psychology) , metal , inorganic chemistry , materials science , organic chemistry , computational chemistry , adsorption , medicine , alternative medicine , pathology
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.