Characterization of the Synthesized Diaqua-Bis(indazole (nitrato-ΚO)zinc(II) Complex and DFT Calculations

Abstract

In this study, the diaqua-bis(indazole-kappa N2)bis(nitrato-kappa O)zinc(II) complex has been examined by using singlecrystal X-ray diffraction (XRD) and spectroscopic analysis methods (FT-IR, UV-Vis). The Zn(II) ion is hexacoordinated, and the coordination environment around Zn(II) is best considered as a slightly distorted octahedral geometry. The theoretical calculations were carried out using the density functional theory (DFT) method. Hydrogen bonding in particular has been assessed through topological analysis using methods like electron localization function (ELF), localized orbital locator (LOL), natural bond orbital analysis (NBO), and the atoms in molecules method (AIM). Also, the reduced density gradient approach (RDG) has been used to determine the strong and weak attractive, repulsive, and van der Waals interactions in the title complex. The Hirsfeld surface analysis was used to investigate the nature of the crystal structure's intermolecular interactions. The reactivity of the complex was investigated through the use of MEP and HOMO-LUMO studies. The molar conductivity values of the compounds provided evidence of their non-electrolytic nature, while thermal data indicated that the complexes decompose into metal oxide residue in five stages.