Citation: Ayari, C.; Alotaibi, A.A.; Baashen, M.A.; Perveen, F.; Almarri, A.H.; Alotaibi, K.M.; Abdelbaky, M.S.M.; Garcia-Granda, S.; Othmani, A.; Nasr, C.B.; et al. 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. Materials 2022, 15, 7973. https://doi.org/10.3390/ ma15227973 Academic Editors: Georgios C. Psarras and Dominique de Caro Received: 17 July 2022 Accepted: 12 October 2022 Published: 11 November 2022 Publisher’s Note: MDPI stays neutral with regard to jurisdictional claims in published maps and institutional affil- iations. Copyright: © 2022 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https:// creativecommons.org/licenses/by/ 4.0/). materials Article 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 Chaima Ayari 1 , Abdullah A. Alotaibi 2, *, Mohammed A. Baashen 2 , Fouzia Perveen 3 , Abdulhadi H. Almarri 4 , Khalid M. Alotaibi 5 , Mohammed S. M. Abdelbaky 6 , Santiago Garcia-Granda 6 , Abdelhak Othmani 7 , Cherif Ben Nasr 1 and Mohamed Habib Mrad 1,2 1 Materials Chemistry Laboratory, Faculty of Sciences of Bizerte, University of Carthage, Zarzouna, Bizerte 7021, Tunisia 2 Department of Chemistry, College of Sciences and Humanities, Shaqra University, Ad-Dawadmi 11911, Saudi Arabia 3 School of Interdisciplinary Engineering and Sciences (SINES), NUST, H-12, Islamabad 44000, Pakistan 4 Department of Chemistry, University College of Al-Wajah, University of Tabuk, Tabuk 71421, Saudi Arabia 5 Department of Chemistry, College of Science, King Saud University, Riyadh 12271, Saudi Arabia 6 Department of Physical and Analytical Chemistry, University of Oviedo-CINN, 33006 Oviedo, Spain 7 Laboratory of Material Physics: Structures and Properties, LR01 ES15, Faculty of Sciences, University of Carthage, Zarzouna, Bizerte 7021, Tunisia * Correspondence: aaalotaibi@su.edu.sa Abstract: 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 P2 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. Keywords: Zinc (II) complex; hydrogen bonds; AC conductivity; FT-IR; molecular docking study 1. Introduction Zinc (belonging to the fourth period of T.P) is one of the most essential metallic entities in the human body and has a major role in biological systems [1]. Zn has a bacteriostatic behavior on many microorganisms [2,3], and has various industrial applications such as in food, pharmacology, power leading, materials, and chemistry [4–7]. Furthermore, Zn (II) is often stabilized by a tetrahedral coordination environment to fill out the 4s and 4p orbitals [8–10]. The complexes based on Zn have a high-performance property focusing on photoluminescence, letting them to be adapted as light sensors, biological imaging probes, and electrochemical machines [11–21]. The interaction types X–H ... A which are classified as non-covalent, metallophilic, halogen–halogen, X–H ... π, π ... π, lead to mixing two entities (organic and inorganic parts) together in a single hybrid derivative, resulting in structure stability [22–33]. Materials 2022, 15, 7973. https://doi.org/10.3390/ma15227973 https://www.mdpi.com/journal/materials