Crystal growth, structural and spectroscopic characterization, antimicrobial activity, DNA cleavage, molecular docking and density functional theory calculations of Zn(II) complex with 2 ‐pyridinecarboxylic acid

Growth of a crystal of a complex of Zn(II) and 2 ‐pyridinecarboxylic acid was conducted. The crystal structure was characterized, spectral properties determined and antimicrobial and DNA cleavage studies carried out experimentally. Molecular docking of the complex with DNA was performed theoretically. A Zn(II) complex with 2 ‐pyridinecarboxylic acid was prepared, and its crystal structure characterization was carried out using X‐ray diffraction analysis. The spectroscopic properties of the Zn(II) complex were determined by means of Fourier transform infrared, Raman and UV–visible spectroscopic techniques. The coor dination sphere for the central Zn(II) ion was found to be a distorted octahedron. The C═O, C═C and C═N stretching vibrations were found highly active and strong, leading to intramolecular charge transfer within the Zn(II) complex. Density functional theory calculations were carried out to pro vide further understanding of structural, spectroscopic and nonlinear optical properties of the complex. The occurrence of hydrogen bonding interactions in the Zn(II) complex was explained by natural bond orbital analysis. According to obtained hyperconjugative interaction energies, metal–ligand c harge transfer interactions occur in the Zn(II) complex. The antimicrobial activities were determined against standard Gram‐positive and Gram‐negative bacterial strains and yeasts using the minimum inhibitory concentration method. Having a significant effect again...

Source: Applied Organometallic Chemistry - October 23, 2018 Category: Chemistry Authors: Ömer Tamer, Davut Avcı, Emine Çelikoğlu, Önder İdil, Yusuf Atalay Tags: FULL PAPER Source Type: research