Combined experimental and computational studies on molecular structure of nickel complex of 4-amino-N-(1, 3-thiazol-2-yl) benzenesulfonamide with coordinated pyridine

Abstract

Synthesis of the Ni(II) complex of sulfathiazole was carried out and the crystal structure was determined independently. The various vibration patterns of ligand and its Ni(II) complex are studied by IR spectroscopy. Also, the optimized geometry of the complex is derived from DFT/B3LYP calculations and the results are compared with the experimental one. Bond strengths and first hyperpolarizability of the complex are studied by NBO and NLO analysis, respectively. Also, the molecular properties such as charge transfer are clarified using MPA and FMO analysis. The visualized and correlated in a novel way through qualitative analysis using the Hirshfeld surface and 3 D energy frameworks are performed for the complex. The Ni-STZ complex is studied for the binding properties with CT-DNA employing UV-Vis and viscosity measurement techniques. The molecular docking analyses corroborate well the experimental results of DNA binding. Also, the toxicity of the complex is performed on brine shrimp bioassay.