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<p>Single crystals of pyridin-2-ylmethanaminium iodide-18-crown-6 (PAI18C6) were successfully synthesized via slow evaporation solution growth. Structural elucidation through single-crystal X-ray diffraction revealed that the compound crystallizes in a triclinic system with a centrosymmetric Pī space group. The average C–C and C–O bond lengths within the 18-crown-6 moiety were determined to be 1.4893&#xa0;Å and 1.4153&#xa0;Å, respectively. FT-IR spectroscopy confirmed key functional groups, while UV-DRS analysis indicated a direct optical band gap of 3.03&#xa0;eV, showcasing the material’s potential for optoelectronic applications. Thermal analysis demonstrated stability up to 204&#xa0;°C, with a major decomposition event between 204 and 410&#xa0;°C resulting in 75.8% weight loss. Surface morphology characterized by SEM revealed faceted crystallites and spherical aggregates, with EDS confirming the elemental composition of C, N, O, and I. Dielectric measurements revealed a strong frequency and temperature dependence: the dielectric constant was higher at lower frequencies and increased with temperature, indicating significant interfacial polarization effects. Hirshfeld surface and fingerprint plot analyses highlighted that H···H (66.4%), I···H/H···I (18.2%), and O···H/H···O (7.4%) interactions dominate the intermolecular landscape.</p>

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Design, structural elucidation, dielectric characterization, and Hirshfeld surface analysis of pyridin-2-ylmethanaminium iodide-18-crown-6 supramolecular cocrystals

  • 期刊论文

  • 发表日期：

    2025年5月22日

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  • M. Malathi,
  • E. Sh. Samandarov,
  • S. Senthan,
  • L. Guganathan,
  • V. Balasubramanian,
  • V. Arivazhagan,
  • A. B. Ibragimov,
  • P. Suppuraj,
  • C. Balakrishnan

摘要

Single crystals of pyridin-2-ylmethanaminium iodide-18-crown-6 (PAI18C6) were successfully synthesized via slow evaporation solution growth. Structural elucidation through single-crystal X-ray diffraction revealed that the compound crystallizes in a triclinic system with a centrosymmetric Pī space group. The average C–C and C–O bond lengths within the 18-crown-6 moiety were determined to be 1.4893 Å and 1.4153 Å, respectively. FT-IR spectroscopy confirmed key functional groups, while UV-DRS analysis indicated a direct optical band gap of 3.03 eV, showcasing the material’s potential for optoelectronic applications. Thermal analysis demonstrated stability up to 204 °C, with a major decomposition event between 204 and 410 °C resulting in 75.8% weight loss. Surface morphology characterized by SEM revealed faceted crystallites and spherical aggregates, with EDS confirming the elemental composition of C, N, O, and I. Dielectric measurements revealed a strong frequency and temperature dependence: the dielectric constant was higher at lower frequencies and increased with temperature, indicating significant interfacial polarization effects. Hirshfeld surface and fingerprint plot analyses highlighted that H···H (66.4%), I···H/H···I (18.2%), and O···H/H···O (7.4%) interactions dominate the intermolecular landscape.