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<p>This study reports the detailed structural, electronic, thermal, and biological characterization of the organic salt bis(cyclohexylammonium) chloranilate, C<sub>6</sub>Cl<sub>2</sub>O<sub>4</sub>⋅2(C<sub>6</sub>H<sub>14</sub>N). Single-crystal X-ray diffraction confirmed the 1:2 ionic complex crystallizes in the monoclinic system, stabilized by a robust 3D supramolecular network dominated by strong N − H⋯O hydrogen bonds. Electronic analyses (UV-Vis and TD-DFT) confirmed a charge-transfer (CT) character, and HOMO-LUMO calculations classified the compound as a stable semiconductor (ΔE = 3.39&#xa0;eV). Thermal and dielectric studies revealed a significant order-disorder phase transition at 353&#xa0;K, which is linked to the high mobility of the −NH<sub>3</sub><sup>+</sup> proton. This proton movement facilitates the material’s confirmed proton conductivity reaching a maximum value of 4.18*10<sup>− 5</sup> S. cm<sup>− 1</sup> at 413&#xa0;K, highlighting its potential as a solid electrolyte for ionic-electronic devices. Functionally, the compound exhibits promising antimicrobial activity, showing selectivity against Gram-negative bacteria with a Minimum Inhibitory Concentration (MIC) of 25&#xa0;µg/mL for Escherichia coli and Salmonella typhi, alongside antifungal efficacy against Candida albicans (MIC = 50&#xa0;µg/mL). Molecular docking simulations further suggested its potential as a therapeutic agent by demonstrating effective binding affinity to a protein target. These results collectively establish the compound as a multifunctional organic material with applications in both solid-state electronics and bioactivity.</p>

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Synthesis and comprehensive characterization of a novel chloranilate organic salt: correlating supramolecular architecture with proton conduction and antimicrobial selectivity

  • 期刊论文

  • 发表日期：

    2026年6月2日

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  • Jawher Makhlouf,
  • Hitler Louis,
  • Nguuma I. Gber,
  • Werner Kaminsky

摘要

This study reports the detailed structural, electronic, thermal, and biological characterization of the organic salt bis(cyclohexylammonium) chloranilate, C6Cl2O4⋅2(C6H14N). Single-crystal X-ray diffraction confirmed the 1:2 ionic complex crystallizes in the monoclinic system, stabilized by a robust 3D supramolecular network dominated by strong N − H⋯O hydrogen bonds. Electronic analyses (UV-Vis and TD-DFT) confirmed a charge-transfer (CT) character, and HOMO-LUMO calculations classified the compound as a stable semiconductor (ΔE = 3.39 eV). Thermal and dielectric studies revealed a significant order-disorder phase transition at 353 K, which is linked to the high mobility of the −NH3+ proton. This proton movement facilitates the material’s confirmed proton conductivity reaching a maximum value of 4.18*10− 5 S. cm− 1 at 413 K, highlighting its potential as a solid electrolyte for ionic-electronic devices. Functionally, the compound exhibits promising antimicrobial activity, showing selectivity against Gram-negative bacteria with a Minimum Inhibitory Concentration (MIC) of 25 µg/mL for Escherichia coli and Salmonella typhi, alongside antifungal efficacy against Candida albicans (MIC = 50 µg/mL). Molecular docking simulations further suggested its potential as a therapeutic agent by demonstrating effective binding affinity to a protein target. These results collectively establish the compound as a multifunctional organic material with applications in both solid-state electronics and bioactivity.