A New Zn(II) Metal Hybrid Material of 5-Nitrobenzimidazolium Organic Cation (C 7 H 6 N 3 O 2 ) 2 [ZnCl 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 7 H 6 N 3 O 2 ) 2 [ZnCl 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 P 2 1 / c as a space group. The molecular arrangement of the compound can be described by slightly distorted tetrahedral ZnCl 4 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 7 H 6 N 3 O 2 ) 2 [ZnCl 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 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.