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Structural characterization, dielectric properties, optical and theoretical DFT study of (C8H14N2)(BF4)2·H2O compound

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Abstract

The new organic salt m-xylylenediaminium bis (tetrafluoroborate) monohydrate was prepared from a mixture of an aqueous solution of tetrafluoroborate acid and m-xylylenediamine. Crystals were grown by slow evaporation method and characterized by single-crystal X-ray diffraction. It crystallizes in the monoclinic system, space group P21/c, with a = 5.4839(2), b = 10.9453(3), c = 23.0760(6) Å, β = 95.105(1)°, V = 1379.59(14) Å3 and Z = 4. The intermolecular interactions were identified by Hirshfeld Surfaces analysis and their associated 2D fingerprint plots. Photoluminescence and UV–Vis absorption were carried out to identify optical properties and determine the energy gap. Dielectric and conduction mechanism were studied at different frequencies, in the temperature range of 303–390 K. A comparison of the optimized structure at the B3LYP/6-311++G(2d,2p) level, using the density functional theory, was made with the experimentally determined structure. Comprehensive experimental and theoretical structural studies were carried out by FT-IR. Molecular electrostatic potentials were also studied and discussed.

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Acknowledgements

This work is supported by the Tunisian National Ministry of Higher Education and Scientific Research.

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Authors and Affiliations

  1. Laboratoire de Chimie des Matériaux, Faculté des Sciences de Bizerte, Université de Carthage, 7021, Zarzouna, Bizerte, Tunisia

    Souhir Haddaoui, Zeineb Ouerghi & Riadh Kefi

  2. Laboratory of Characterizations, Applications and Modeling of Materials, Faculty of Sciences of Tunis, University of Tunis El Manar, El Manar II, 2092, Tunis, Tunisia

    Youssef Arfaoui

  3. Département de Chimie, Faculté des arts et des sciences, Université de Montréal, Montréal, QC, H3C 3J7, Canada

    Thierry Maris

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  1. Souhir Haddaoui
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Haddaoui, S., Ouerghi, Z., Arfaoui, Y. et al. Structural characterization, dielectric properties, optical and theoretical DFT study of (C8H14N2)(BF4)2·H2O compound. J IRAN CHEM SOC 18, 2065–2077 (2021). https://doi.org/10.1007/s13738-021-02165-4

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