Synthesis, structural and DFT investigation of Zn(nba) ₂ (meim) ₂ for adsorptive removal of eosin yellow dye from aqueous solution

A novel Zn(II) mixed‐ligand complex, Zn(nba)2(meim)2 (1), synthesized from Zn(NO3)2.6H2O, nitrobenzoic acid (Hnba) and 1‐methylimidazole (meim) is reported. The complex was characterized by elemental analysis, FT‐IR, powder single crystal X‐ray crystallography TGA/DSC. 1 exhibits a tetrahedral geometry for Zn(II), which coordinated to two carboxylate oxygen atoms nba anions imidazole nitrogen meim molecules. Thermal analysis shows the stability of up 260 °C. adsorption eosin yellow (EY) dye on investigated. capacity EY amounted 65.32 mg/g, fitting best into Langmuir isotherm pseudo second order kinetic models. From DFT studies, it determined that predominantly due electrostatic, hydrogen bonding π‐π interactions.