| Summary: | The slow solvent evaporation approach was used to create a single crystal of (C<sub>7</sub>H<sub>6</sub>N<sub>3</sub>O<sub>2</sub>)<sub>2</sub>[ZnCl<sub>4</sub>] 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 <i>P</i>2<sub>1</sub>/<i>c</i> as a space group. The molecular arrangement of the compound can be described by slightly distorted tetrahedral ZnCl<sub>4</sub><sup>2−</sup> 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</sub>H<sub>6</sub>N<sub>3</sub>O<sub>2</sub>)<sub>2</sub>[ZnCl<sub>4</sub>]. 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</sub> = 2.75 eV). In order to determine modes of interactions of compound with double stranded DNA, molecular docking simulations were performed at molecular level.
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