Synthesis, structural characterization, DFT and molecular simulation study of new zinc-Schiff base complex and its application as a precursor for preparation of ZnO nanoparticle

Abstract

In this study, the metal complex [ZnL(2-aminopyridine)Br] (I) was synthesized from a metal salt with Schiff base ligand (HL). The synthesized complex (I) was elucidated by using FT-IR, UV–Vis spectroscopy, 1H NMR, and. Moreover, the crystal structure of the complex was determined by X-ray analysis and revealed the complex has a distorted tetrahedral coordination structure. The stimulation revealed the binding pattern of this compound with BNA that the free energy (ΔG) of interaction is −7.73 kcal/mol. Also, free energy (ΔG) of complex (I) with EGFR-TKD, ABL/dasatinib complex and the ABL/imatinib complex was by −6.47, - 5.20 and - 6.60 kcal/mol. Then, the nature of the Zn→L bonds in the complex (I) was analyzed with NBO and EDA analyses. In the next step, ZnO nanoparticles were prepared via combustion synthesis method of the complex (I) at 700 °C for 8 h. Finally, crystallinity, purity, and morphology of the ZnO nanoparticles were characterized by FT-IR, XRD, FESEM, and TEM.