A New Zn[sub.2][ZnCl[sub.4]]: Elaboration, Structure, Hirshfeld Surface, Spectroscopic, Molecular Docking Analysis, Electric and Dielectric Properties

The slow solvent evaporation approach was used to create a single crystal of (C[sub.7]H[sub.6]N[sub.3]O[sub.2])[sub.2][ZnCl[sub.4]] at room temperature. Our compound has been investigated by single-crystal XRD which declares that the complex crystallizes in the monoclinic crystallographic system with the P2[sub.1]/c as a space group. The molecular arrangement of the compound can be described by slightly distorted tetrahedral ZnCl[sub.4] [sup.2−] anionic entities and 5-nitrobenzimidazolium as cations, linked together by different non-covalent interaction types (H-bonds, Cl...Cl, π...π and C-H...π). Hirshfeld's surface study allows us to identify that the dominant contacts in the crystal building are H...Cl/Cl...H contacts (37.3%). FT-IR method was used to identify the different groups in (C[sub.7]H[sub.6]N[sub.3]O[sub.2])[sub.2][ZnCl[sub.4]]. Furthermore, impedance spectroscopy analysis in 393 ≤ T ≤ 438 K shows that the temperature dependence of DC conductivity follows Arrhenius' law. The frequency-temperature dependence of AC conductivity for the studied sample shows one region (E[sub.a] = 2.75 eV). In order to determine modes of interactions of compound with double stranded DNA, molecular docking simulations were performed at molecular level.