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

摘要

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, H-1 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 (Delta G) of interaction is -7.73 kcal/mol. Also, free energy (Delta G) 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 degrees C for 8 h. Finally, crystallinity, purity, and morphology of the ZnO nanoparticles were characterized by FT-IR, XRD, FESEM, and TEM. (C) 2020 Elsevier B.V. All rights reserved.