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<p>In this work, a V-substituted Lindqvist polyoxotungstate, (C₇H₁₁N₂)₄[V₂.₁₂W₃.₈₈O₁₉]•4&#xa0;H₂O (1), was synthesized via a solution-based synthetic methodology and comprehensively characterized. The identification of the characteristic functional groups was achieved through infrared spectroscopy, revealing distinct vibrational absorption bands representative of the hybrid polyoxometalate structure. UV-visible absorption spectroscopy was employed to investigate the optical properties of the material. Furthermore, computational studies were conducted to assess the stability of the compound. The binding stability is enhanced by strong hydrogen bonding, van der Waals forces, and electrostatic interactions occurring within the three-dimensional (3D) supramolecular network formed between the vanadotungstate polyanion and the organic moieties, as demonstrated by single-crystal X-ray diffraction and Hirshfeld surface analysis. In addition, density functional theory (DFT) calculations were performed to gain further insights into the electronic structure and stability of the compound.</p>

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Synthesis and characterization of a V-substituted Lindqvist polyoxotungstate: physicochemical properties, spectroscopic analysis, Hirshfeld surface study, and DFT-computational modeling

  • 期刊论文

  • 发表日期：

    2026年2月24日

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  • Islem Meskini,
  • Gassoumi Bouzid,
  • Frédéric Capet,
  • Brahim Ayed

摘要

In this work, a V-substituted Lindqvist polyoxotungstate, (C₇H₁₁N₂)₄[V₂.₁₂W₃.₈₈O₁₉]•4 H₂O (1), was synthesized via a solution-based synthetic methodology and comprehensively characterized. The identification of the characteristic functional groups was achieved through infrared spectroscopy, revealing distinct vibrational absorption bands representative of the hybrid polyoxometalate structure. UV-visible absorption spectroscopy was employed to investigate the optical properties of the material. Furthermore, computational studies were conducted to assess the stability of the compound. The binding stability is enhanced by strong hydrogen bonding, van der Waals forces, and electrostatic interactions occurring within the three-dimensional (3D) supramolecular network formed between the vanadotungstate polyanion and the organic moieties, as demonstrated by single-crystal X-ray diffraction and Hirshfeld surface analysis. In addition, density functional theory (DFT) calculations were performed to gain further insights into the electronic structure and stability of the compound.