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Structural Investigation, Spectroscopic Properties, DFT Calculations and Electrical Properties of [C6H9N2]2 Sb2Cl8 Hybrid Compound

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Abstract

This research work's central focus is synthesizing a novel hybrid compound, formulated as [C6H9N2]2Sb2Cl8. This compound was prepared using the slow evaporation method and confirmed through single-crystal X-ray diffraction at 293 K. It crystallizes in the triclinic system with the centrosymmetric space group P \(\overline{1 }\) symmetry, and its unit cell (Z = 2). The intermolecular interactions have been studied using Hirshfeld surface analysis and two-dimensional fingerprint plots, revealing that the Cl–H contacts contribute the most to the surface area (63.6%). Computational studies that include geometry optimization and harmonic vibrational frequencies were performed using B3LYP method with GENECP set. Acceptable consistency was observed between calculated and experimental results. The assignment of wavenumbers was based on potential energy distribution (PED) using Vibrational Energy Distribution Analysis (VEDA) software. The optical band gap determined by UV–Visible spectroscopy is 3.48 eV for a direct allowed transition. Impedance spectroscopy was performed over a temperature range of 313 K to 413 K and a frequency range of 0.1 Hz to 1 MHz. The Nyquist plots indicated the presence of grain contributions. The conductivity study revealed that the synthesized material exhibits semiconductor behavior. A thermally activated conduction process was identified through the study of alternating conductivity, with a calculated activation energy of 1.104 eV. Additionally, the title compound exhibits a negative temperature coefficient of resistivity (TCR) with value of − 13%, suggesting the suitability of the sample for IR radiation detection applications.

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Data Availability

CCDC (2105516) contains the supplementary crystallographic data for this paper. These data 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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Acknowledgments

The Minister of Superior Education and Research of Tunisia and Spanish Ministerio de Ciencia e Innovación (PID2020-113558RB-C41) and and Gobierno del Principado de Asturias (GRUPIN-2021/50997) are acknowledged. The authors are sincerely grateful to Jawaher Zekri, an English teacher at the faculty of sciences within Sfax university for her insightful recommendations and painstaking efforts to connect the manuscript, improve its quality and polish its language.

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The authors declare that no funds, grants, or other support were received during the preparation of this manuscript

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Authors and Affiliations

  1. Laboratory of Materials Science and Environment, Faculty of Sciences of Sfax, Sfax University, B.P. 1171, 3000, Sfax, Tunisia

    Imen Tlili & Slaheddine Chaabouni

  2. Laboratory of Materials Engineering and Environment (L.R.11ES46), ENIS, Sfax University, B.P. 1173, Sfax, Tunisia

    Hamza Triki

  3. Department of Physical Chemistry, Faculty of Chemical Sciences, University of Salamanca, 37008, Salamanca, Spain

    Mohammed S. M. Abdelbaky

  4. Department of Physical and Analytical Chemistry, Oviedo University-CINN, 33006, Oviedo, Spain

    Mohammed S. M. Abdelbaky & Santiago García-Granda

  5. Laboratory of Spectroscopic Characterization and Optical Materials, Faculty of Sciences, University of Sfax, B.P. 1171, 3000, Sfax, Tunisia

    Abderrazek Oueslati

  6. Theoretical & Physical Chemistry Institute National Hellenic Research Foundation, 48 Vass. Constantinou Aven., 116 35, Athens, Greece

    Imen Tlili & George Mousdis

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Contributions

IT: performed the experiments, writing the manuscript and analyzed the data (analysis and interpretation). HT: carried out the theoretical calculation (DFT Calculation). AO: performed The electrical measurements. MSMA, GM: verified the analytical methods and supervised the findings of this work. SGG, SC: performed the critical revision.

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Tlili, I., Triki, H., Abdelbaky, M.S.M. et al. Structural Investigation, Spectroscopic Properties, DFT Calculations and Electrical Properties of [C6H9N2]2 Sb2Cl8 Hybrid Compound. J Clust Sci (2024). https://doi.org/10.1007/s10876-024-02545-9

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