Abstract
The slow solvent evaporation approach was used to create a single crystal of (C7H6N3O2)(2)[ZnCl4] 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(1)/c as a space group. The molecular arrangement of the compound can be described by slightly distorted tetrahedral ZnCl42- anionic entities and 5-nitrobenzimidazolium as cations, linked together by different non-covalent interaction types (H-bonds, Cl horizontal ellipsis Cl, pi horizontal ellipsis pi and C-H horizontal ellipsis pi). Hirshfeld's surface study allows us to identify that the dominant contacts in the crystal building are H horizontal ellipsis Cl/Cl horizontal ellipsis H contacts (37.3%). FT-IR method was used to identify the different groups in (C7H6N3O2)(2)[ZnCl4]. 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-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.