A New Zn(II) Metal Hybrid Material of 5-Nitrobenzimidazolium Organic Cation (C<sub>7</sub>H<sub>6</sub>N<sub>3</sub>O<sub>2</sub>)<sub>2</sub>[ZnCl<sub>4</sub>]: 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<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-...
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2022-11-01
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| Online Access: | https://www.mdpi.com/1996-1944/15/22/7973 |
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| author | Chaima Ayari Abdullah A. Alotaibi Mohammed A. Baashen Fouzia Perveen Abdulhadi H. Almarri Khalid M. Alotaibi Mohammed S. M. Abdelbaky Santiago Garcia-Granda Abdelhak Othmani Cherif Ben Nasr Mohamed Habib Mrad |
| author_facet | Chaima Ayari Abdullah A. Alotaibi Mohammed A. Baashen Fouzia Perveen Abdulhadi H. Almarri Khalid M. Alotaibi Mohammed S. M. Abdelbaky Santiago Garcia-Granda Abdelhak Othmani Cherif Ben Nasr Mohamed Habib Mrad |
| author_sort | Chaima Ayari |
| collection | DOAJ |
| description | 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. |
| first_indexed | 2024-03-09T18:12:10Z |
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| id | doaj.art-ceacf73376a5494d85c04eb033e57338 |
| institution | Directory Open Access Journal |
| issn | 1996-1944 |
| language | English |
| last_indexed | 2024-03-09T18:12:10Z |
| publishDate | 2022-11-01 |
| publisher | MDPI AG |
| record_format | Article |
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| spelling | doaj.art-ceacf73376a5494d85c04eb033e573382023-11-24T09:02:03ZengMDPI AGMaterials1996-19442022-11-011522797310.3390/ma15227973A New Zn(II) Metal Hybrid Material of 5-Nitrobenzimidazolium Organic Cation (C<sub>7</sub>H<sub>6</sub>N<sub>3</sub>O<sub>2</sub>)<sub>2</sub>[ZnCl<sub>4</sub>]: Elaboration, Structure, Hirshfeld Surface, Spectroscopic, Molecular Docking Analysis, Electric and Dielectric PropertiesChaima Ayari0Abdullah A. Alotaibi1Mohammed A. Baashen2Fouzia Perveen3Abdulhadi H. Almarri4Khalid M. Alotaibi5Mohammed S. M. Abdelbaky6Santiago Garcia-Granda7Abdelhak Othmani8Cherif Ben Nasr9Mohamed Habib Mrad10Materials Chemistry Laboratory, Faculty of Sciences of Bizerte, University of Carthage, Zarzouna, Bizerte 7021, TunisiaDepartment of Chemistry, College of Sciences and Humanities, Shaqra University, Ad-Dawadmi 11911, Saudi ArabiaDepartment of Chemistry, College of Sciences and Humanities, Shaqra University, Ad-Dawadmi 11911, Saudi ArabiaSchool of Interdisciplinary Engineering and Sciences (SINES), NUST, H-12, Islamabad 44000, PakistanDepartment of Chemistry, University College of Al-Wajah, University of Tabuk, Tabuk 71421, Saudi ArabiaDepartment of Chemistry, College of Science, King Saud University, Riyadh 12271, Saudi ArabiaDepartment of Physical and Analytical Chemistry, University of Oviedo-CINN, 33006 Oviedo, SpainDepartment of Physical and Analytical Chemistry, University of Oviedo-CINN, 33006 Oviedo, SpainLaboratory of Material Physics: Structures and Properties, LR01 ES15, Faculty of Sciences, University of Carthage, Zarzouna, Bizerte 7021, TunisiaMaterials Chemistry Laboratory, Faculty of Sciences of Bizerte, University of Carthage, Zarzouna, Bizerte 7021, TunisiaMaterials Chemistry Laboratory, Faculty of Sciences of Bizerte, University of Carthage, Zarzouna, Bizerte 7021, TunisiaThe 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.https://www.mdpi.com/1996-1944/15/22/7973Zinc (II) complexhydrogen bondsAC conductivityFT-IRmolecular docking study |
| spellingShingle | Chaima Ayari Abdullah A. Alotaibi Mohammed A. Baashen Fouzia Perveen Abdulhadi H. Almarri Khalid M. Alotaibi Mohammed S. M. Abdelbaky Santiago Garcia-Granda Abdelhak Othmani Cherif Ben Nasr Mohamed Habib Mrad A New Zn(II) Metal Hybrid Material of 5-Nitrobenzimidazolium Organic Cation (C<sub>7</sub>H<sub>6</sub>N<sub>3</sub>O<sub>2</sub>)<sub>2</sub>[ZnCl<sub>4</sub>]: Elaboration, Structure, Hirshfeld Surface, Spectroscopic, Molecular Docking Analysis, Electric and Dielectric Properties Materials Zinc (II) complex hydrogen bonds AC conductivity FT-IR molecular docking study |
| title | A New Zn(II) Metal Hybrid Material of 5-Nitrobenzimidazolium Organic Cation (C<sub>7</sub>H<sub>6</sub>N<sub>3</sub>O<sub>2</sub>)<sub>2</sub>[ZnCl<sub>4</sub>]: Elaboration, Structure, Hirshfeld Surface, Spectroscopic, Molecular Docking Analysis, Electric and Dielectric Properties |
| title_full | A New Zn(II) Metal Hybrid Material of 5-Nitrobenzimidazolium Organic Cation (C<sub>7</sub>H<sub>6</sub>N<sub>3</sub>O<sub>2</sub>)<sub>2</sub>[ZnCl<sub>4</sub>]: Elaboration, Structure, Hirshfeld Surface, Spectroscopic, Molecular Docking Analysis, Electric and Dielectric Properties |
| title_fullStr | A New Zn(II) Metal Hybrid Material of 5-Nitrobenzimidazolium Organic Cation (C<sub>7</sub>H<sub>6</sub>N<sub>3</sub>O<sub>2</sub>)<sub>2</sub>[ZnCl<sub>4</sub>]: Elaboration, Structure, Hirshfeld Surface, Spectroscopic, Molecular Docking Analysis, Electric and Dielectric Properties |
| title_full_unstemmed | A New Zn(II) Metal Hybrid Material of 5-Nitrobenzimidazolium Organic Cation (C<sub>7</sub>H<sub>6</sub>N<sub>3</sub>O<sub>2</sub>)<sub>2</sub>[ZnCl<sub>4</sub>]: Elaboration, Structure, Hirshfeld Surface, Spectroscopic, Molecular Docking Analysis, Electric and Dielectric Properties |
| title_short | A New Zn(II) Metal Hybrid Material of 5-Nitrobenzimidazolium Organic Cation (C<sub>7</sub>H<sub>6</sub>N<sub>3</sub>O<sub>2</sub>)<sub>2</sub>[ZnCl<sub>4</sub>]: Elaboration, Structure, Hirshfeld Surface, Spectroscopic, Molecular Docking Analysis, Electric and Dielectric Properties |
| title_sort | new zn ii metal hybrid material of 5 nitrobenzimidazolium organic cation c sub 7 sub h sub 6 sub n sub 3 sub o sub 2 sub sub 2 sub zncl sub 4 sub elaboration structure hirshfeld surface spectroscopic molecular docking analysis electric and dielectric properties |
| topic | Zinc (II) complex hydrogen bonds AC conductivity FT-IR molecular docking study |
| url | https://www.mdpi.com/1996-1944/15/22/7973 |
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