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.

摘要

合成了磺胺噻唑的 Ni(II) 配合物并独立确定了晶体结构。通过红外光谱研究了配体及其 Ni(II) 配合物的各种振动模式。此外，复合物的优化几何形状来自 DFT/B3LYP 计算，并将结果与​​实验结果进行比较。分别通过 NBO 和 NLO 分析研究了复合物的键强度和第一超极化。此外，使用 MPA 和 FMO 分析阐明了电荷转移等分子特性。通过使用 Hirshfeld 表面和 3D 能量框架的定性分析，对复合体进行了可视化和关联。使用 UV-Vis 和粘度测量技术研究 Ni-STZ 复合物与 CT-DNA 的结合特性。分子对接分析很好地证实了 DNA 结合的实验结果。此外，复合物的毒性在盐水虾生物测定中进行。