Synthesis, Crystal Structure, Antibacterial Activity and Theoretical Studies on A Novel Zn(II) Complex Based on 2,4,6-Tris(2-Pyridyl)-1,3,5-Triazine Ligand

Abstract

It is known that 2,4,6-tri(2-pyridyl)-1,3,5-triazine (tptz) also belongs to noticeable building blocks in both organic and inorganic supramolecular chemistry. We have prepared new Zn(II) complex of 2,4,6-tri(2-pyridyl)-1,3,5-triazine. The new metal complex was characterized by elemental analysis, IR spectra, UV spectra measurements. The molecular structure of [Zn(tptz)(Cl)2] was investigated by X-Ray single crystal technique. From all data, the stoichiometry of the complex was found to be 1:1 (metal/ligand). The all data indicated that the tptz exhibits major coordination site behavior. Potential energy surface (PES) was calculated using the DFT / B3LYP / 6–311 G (d, p) method to determine the lowest energy state of the molecular structure. Geometric structure parameters and vibration wavenumbers calculated according to the lowest energy state were compared with experimental data. The electronic properties such as frontier molecular orbital analysis and Uv-Vis spectrum obtained at acetonitrile solvent and gas phase were also studied.). The [Zn(tptz)(Cl)2] complex was screened for antibacterial activity against Gram-positive, Gram-negative and yeast by using minimal inhibitory concentration method (MIC). [Zn(tptz)(Cl)2] has been found to show significant antimicrobial effects on gram (-), gram (+) and eukaryotic yeast. The DNA binding interactions was also determined experimentally by spectrophotometric and electrochemical methods. © 2021