Sultan Erkan Kariper

Theoretical spectroscopic study of seven zinc(II) complex with macrocyclic Schiff-base ligand

Seven zinc complexes, which are [ZnL(1)](2+), [ZnL(2)](2+), [ZnL(3)](2+), [ZnL(4)](2+), [ZnL(5)](2+), [ZnL(6)](2+) and [ZnL(7)](2+), are studied as theoretically. Structural parameters, vibration frequencies, electronic absorption spectra and (1)H and (13)C NMR spectra are obtained for Zn(II) complexes of macrocyclic penta and heptaaza Schiff-base ligand. Vibration spectra of Zn(II) complexes are studied by using Density Functional Theory (DFT) calculations at the B3LYP/LANL2DZ. The UV-VIS and NMR spectra of the zinc complexes are obtained by using Time Dependent-Density Functional Theory (TD-DFT) method and Giao method, respectively. The agreements are found between experimental data of [ZnL(5)](2+), [ZnL(6)](2+) and [ZnL(7)](2+) complex ions and their calculated results. The geometries of complexes are found as distorted pentagonal planar for [ZnL(1)](2+), [ZnL(2)](2+) and [ZnL(3)](2+) complex ions, distorted tetrahedral for [ZnL(4)](2+) complex ion and distorted pentagonal bipyramidal for [ZnL(5)](2+), [ZnL(6)](2+) and [ZnL(7)](2+) complex ions. Ranking of biological activity is determined by using quantum chemical parameters and this ranking is found as: [ZnL(7)](2+)>[ZnL(6)](2+)>[ZnL(5)](2+)>[ZnL(3)](2+)>[ZnL(2)](2+)>[ZnL(1)](2+).

Structural, Spectroscopic and Activity Calculations on Methanesulfonylhydrazone Derivative Chromium Pentacarbonyl Complexes

The thiophene-2-carboxyaldehyde methanesulfonylhydrazone (msh1), 2-acetylthiophene methanesulfonylhydrazone (msh2) and 2-acetyl-5-methylthiophene methanesulfonylhydrazone (msh3) ligands, a heteroatomic methanesulfonylhydrazone derivative, was optimized by using HF and DFT (B3LYP) method with 6-31G(d,p) basis set. The calculated IR spectra for msh1, msh2 and msh3 were compared with experimental data and the suitability of the calculation methods was discussed. LANL2DZ and GEN basis sets were used for calculations of chromium pentacarbonyl complexes containing msh1, msh2 and msh3 ligands. According to the experimental IR spectra the most appropriate method and basis set was determined. Structural parameters of ligands and complexes were predicted. To investigate the biological activities of ligands and complexes, some activity descriptors were obtained from optimized structures. Molecular electrostatic potential (MEP) maps of the mentioned ligands and complexes were examined and active sites were determined. The molecular docking study of ligands and complexes with Bacillus cereus (PDB ID=5V8E), Staphylococcus aureus (PDB ID=1BQB), and Candida albicans (PDB ID=1AI9) were performed.

CCDC 1567759: Experimental Crystal Structure Determination

Related Article: Seyit Ali Gungor, Irfan Sahin, Ozge Gungor, Sultan Erkan Kariper, Ferhan Tumer, Muhammet Kose|2017|Sens.Actuators,B|||doi:10.1016/j.snb.2017.09.161