Abstract
Poly-vinyl-alcohol (PVA) has been cross-linked chemically with nicotinic-acid (NA) in an aqueous medium. The copolymers were complexed with Ni-II and Cu-II ions. The complexes and copolymers were analyzed using FT-IR and UV-Visible spectroscopy, XRD and TGA, but copolymers were extra analyzed with nuclear magnetic resonance (H-1 NMR). FT-IR spectra of copolymer revealed the presence of C=O & C-N groups due to the esterification of PVA-NA. The Cu/NA-PVA formed via bidentate interaction of the pyridinyl and carboxyl of NA. EPR/UV-vis data shows the square-planar geometry for Ni-II and Cu-II complexes. The adsorption of IC dye onto Cu-II/NA-PVA complex was noticeably greater (90%) in 35 min than Ni-II/NA-PVA. The DFT\B3LYP with 6- 311G* quantum chemical calculations were carried out for tested compounds. The DFT was conducted to examine an interaction mode of the target compounds with the reaction system. The QSPR was calculated as: optimization geometries, (FMOs), chemical-reactivities and NLO for the copolymers. The (MEPs) were figured to predict the interaction behavior of the ligand and its complexes.