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Highlighting non-covalent interactions to molecular structure, electronic and vibrational spectra in a new hybrid organic-inorganic cobalt complex: synthesis, experimental and computational study

  • Meriam Tahenti , Noureddine ISSAOUI EMAIL logo , Thierry Roisnel , Aleksandr S. Kazachenko , Maximiliano A. Iramain , Silvia Antonia Brandan , Omar Al-Dossary , Anna S. Kazachenko and Houda Marouani
Published/Copyright: October 12, 2023
Zeitschrift für Physikalische Chemie
From the journal Zeitschrift für Physikalische Chemie Volume 237 Issue 11

Abstract

In this study, a novel hybrid organic-inorganic compound, 4-(ammoniummethyl)pyridinium tetracholoraobaltate(II) monohydrate, with non-centrosymmetric properties have been synthesized and characterized by several techniques of powder and single-crystal X-ray diffraction, infrared IR and UV–Visible spectroscopies, and calorimetric (DSC) and the thermogravimetric (TG) analysis. The crystallization of this hybrid compound was found in a monoclinic system with a P21 space group. Additionally, the optimized structures of cation, anion and compound by using hybrid B3LYP method with 6-311++G(d,p) and 6-31+G(d) basis sets shown good correlations with the experimental data and the complete vibrational assignments and force constants are reported for three species. The surface morphology and the micrographs were checked by the scanning electron microscopy (SEM). The UV–Visible absorption spectrum has been used to study the optical properties and the energy gap of our compound. Hirshfeld surface (HS) analysis associated matched up with 2D fingerprint plots were used to confirm the existence of intermolecular and non-covalent interactions in the compound and confirmed by several topological approaches: Quantum Theory of Atom-in-Molecules (QTAIM), reduced density gradient (RDG) and molecular electrostatic potential surface (MEP). The frontier molecular orbitals HOMO and LUMO have been investigated for chemical reactivity and kinetic stability.

Keywords: X-ray diffraction; molecular structure; IR spectra; non covalent interactions; Hirshfeld surface; DFT calculations
Corresponding author: Noureddine ISSAOUI, Laboratory of Quantum and Statistical Physics, LR18ES18, Faculty of Sciences, University of Monastir, Monastir 5079, Tunisia, E-mail:

Funding source: King Saud University

Award Identifier / Grant number: RSP2023R61

Funding source: Universidad Nacional de Tucumán

Award Identifier / Grant number: CIUNT Project No. 26/D714

Funding source: Institute of Chemistry and Chemical Technology, Siberian Branch of the Russian Academy of Sciencess

Award Identifier / Grant number: State assignment no. 0287–548 2021-0012

Acknowledgments

Researchers Supporting Project number (RSP2023R61), King Saud University, Riyadh, Saudi Arabia and with grants from CIUNT Project N° 26/D714 (Consejo de Investigaciones, Universidad Nacional de Tucumán). The authors thank Prof. Tom Sundius for permission to use the MOLVIB program. This study was partially carried out within the state assignment no. 0287–548 2021-0012 for the Institute of Chemistry and Chemical Technology, Siberian Branch of the Russian Academy of Sci-ences.

  1. Research ethics: N/A. This work does not contain any studies with human participants or animals by any of the authors.

  2. Author contributions: Meriam Tahenti – Conceptualization, methodology, software, writing—original draft preparation. Noureddine ISSAOUI – Conceptualization, methodology, software, data curation, resources, writing—original draft preparation, supervision,writing—review and editing, project administration. Thierry Roisnel – methodology, data curation. Aleksandr S. Kazachenko – formal analysis, data curation. Maximiliano A. Iramain – formal analysis. Silvia Antonia Brandan – formal analysis. Omar M. Al-Dossary – Conceptualization, resources. Anna S. Kazachenko – formal analysis. Houda Marouani – Conceptualization, methodology, software, writing—original draft preparation, supervision.

  3. Competing interests: The authors declare no conflicts of interest.

  4. Research funding: This work was supported by King Saud University, Riyadh, Saudi Arabia (RSP2023R61) and with grants from CIUNT Project No. 26/D714 (Consejo de Investigaciones, Universidad Nacional de Tucumán). This study was partially carried out within the state assignment no. 0287–548 2021-0012 for the Institute of Chemistry and Chemical Technology, Siberian Branch of the Russian Academy of Sciences.

  5. Data availability: The data presented in this work may be requested from the corresponding author.

Appendix

CCDC 2183425 contain the supplementary crystallographic data for this compound, and can be obtained free of charge from the Cambridge Crystallographic Data Centre via www.ccdc.cam.ac.uk/data_request/cif.

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Received: 2023-08-25
Accepted: 2023-09-19
Published Online: 2023-10-12
Published in Print: 2023-11-27

© 2023 Walter de Gruyter GmbH, Berlin/Boston

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https://doi.org/10.1515/zpch-2023-0332
Keywords for this article
X-ray diffraction; molecular structure; IR spectra; non covalent interactions; Hirshfeld surface; DFT calculations

Articles in the same Issue

  1. Frontmatter
  2. Original Papers
  3. Modulation of optical and structural properties of CoFe2O4/ZnO@CNTs for photocatalytic removal of crystal violet and phenol
  4. Wet-chemical synthesis of sponge-like porous Zn-doped copper oxide ceramic as an efficient solar-light triggered photocatalyst for multiple applications
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  6. Impact of magnetic spinel ferrite content on the structure, morphology, optical, and magneto-dielectric properties of BaTiO3 materials
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  10. Development of green and sustainable corrosion inhibitor for steel rebar in chloride-polluted simulated concrete pore solution using seed extract of Psoralea corylifolia (Badranj Boya)
  11. Raphanus caudatus biomass powder as potential adsorbent for the removal of crystal violet and Rhodamine B dye from wastewater
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