Crystal structure, vibrational analysis, electronic properties, static and dynamic NLO response and molecular docking study of oxadiazole/pyridine-based Zn(II) complex

Abstract

In this study, a complex consisting of oxadiazole and pyridine groups coordinated with zinc(II) chloride was synthesized and characterized by using the experimental (FT-IR, Raman and UV spectroscopic techniques) and computational methods. The molecular coordination of the complex exhibited a different orientation due to the position of the Cl-Zn-Cl bond angle, resulting in a distorted octahedral molecular geometry around the central zinc(II) metal ion. The exact crystal molecular structure was uncovered with the experimental single crystal X-Ray diffraction (SCXRD) analysis. Theoretical modeling on the electronic structure properties was performed with the DFT/B3LYP method at the 6–311G(2d,2p)+LanL2DZ computational level. The computational molecular geometry analysis was used to support the experimental structural geometric parameters. Some significant characteristic vibrational bands such as intra-ligand, metal-ligand and metal-chloride groups were investigated by using the experimental FT-IR and Raman spectral techniques and computational method. The electronic transition features and the nature of metal-ligand/chloride coordination environment were determined via help of the UV–Vis., HOMO, LUMO and NBO analyses. The MEP analysis was investigated for the complex. The NLO profile was investigated by analyzing the polarizabilities and the first- and second-order hyperpolarizabilities (α, β and γ) at the static and dynamic (ω = 532 nm and 1064 nm) states with theoretical approach. Lastly, the molecular docking study was performed to determine the anxiolytic activity of the synthesized complex.