A New Zn(II) Metal Hybrid Material of 5-Nitrobenzimidazolium Organic Cation (C7H6N3O2)2[ZnCl4]: 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 (CHNO)[ZnCl] 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/c as a space group. The molecular...
| Autores: | , , , , , , , , , , |
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| Tipo de recurso: | artículo |
| Estado: | Versión publicada |
| Fecha de publicación: | 2022 |
| País: | España |
| Institución: | Consejo Superior de Investigaciones Científicas (CSIC) |
| Repositorio: | DIGITAL.CSIC. Repositorio Institucional del CSIC |
| OAI Identifier: | oai:digital.csic.es:10261/306723 |
| Acceso en línea: | http://hdl.handle.net/10261/306723 |
| Access Level: | acceso abierto |
| Palabra clave: | Zinc (II) complex Hydrogen bonds AC conductivity FT-IR Molecular docking study |
| Sumario: | The slow solvent evaporation approach was used to create a single crystal of (CHNO)[ZnCl] 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/c as a space group. The molecular arrangement of the compound can be described by slightly distorted tetrahedral ZnCl 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 (CHNO)[ZnCl]. 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 = 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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