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<p>A μ<sub>3</sub>-oxo-bridged trinuclear nickel(II) coordination cluster, [Ni<sub>3</sub>O(TDAD)<sub>6</sub>Cl<sub>3</sub>]Cl (TDAD = 1,3,4-thiadiazole-2,5-diamine), was synthesized and comprehensively characterized using complementary spectroscopic, structural, and physicochemical techniques. FT-IR and Raman spectroscopy confirmed coordination of TDAD through nitrogen donors and the presence of a robust Ni<sub>3</sub>O core, while UV-Vis-NIR data revealed ligand-centred and Ni(II) d-d transitions consistent with distorted octahedral geometry. Thermal analysis demonstrated multistep decomposition with the formation of a stable inorganic residue. SEM-EDS, elemental mapping, and XRF analyses verified homogeneous elemental distribution and phase purity, whereas PXRD confirmed crystallinity and consistency with the single-crystal structure. Single-crystal X-ray diffraction established a centrosymmetric hexagonal framework (space group P6<sub>3</sub>/mcm) featuring vertex-sharing distorted octahedra around the Ni centres linked through the μ<sub>3</sub>-oxo bridge. Hirshfeld surface and fingerprint analyses highlighted dominant N–H···Cl hydrogen bonding supported by S- and van-der-Waals-type contacts in stabilizing the supramolecular packing. Antimicrobial evaluation demonstrated enhanced activity of the coordination cluster compared with the free ligand and nickel salt, producing inhibition zones of 18.0 ± 0.2 mm against <i>Escherichia coli</i>, 10.0 ± 0.1 mm against <i>Bacillus subtilis</i>, and 17.0 ± 0.1 mm against <i>Candida albicans</i>. Molecular docking calculations revealed favourable binding affinities (−6.3 to −8.1 kcal mol<sup>–1</sup>) and multiple stabilizing hydrogen-bonding and electrostatic interactions with microbial target proteins, supporting the experimental biological results. The combined structural, supramolecular, and biological findings indicate that μ<sub>3</sub>-oxo-bridged multinuclear nickel complexes incorporating thiadiazole ligands constitute promising candidates for further investigation as functional antimicrobial coordination materials.</p> Graphical Abstract <p></p>

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An Oxo-Bridged Trinuclear Nickel(II) Cluster Supported by 1,3,4-Thiadiazole-2,5-Diamine: Crystal Structure, Multitechnique Characterization and Antimicrobial Activity

  • 期刊论文

  • 发表日期：

    2026年3月23日

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  • Guzal Sultonaliyevna Ruziboyeva,
  • Khayit Khudaynazarovich Turaev,
  • Kuvonch Bakhtiyor ugli Kholturaev,
  • Dilmurod Khursan ugli Saidov,
  • Umid Ural ugli Ruziev,
  • Avazbek Bakhtiyarovich Ibragimov,
  • Abror Khamidjanovich Ruzmetov,
  • Adkhamjon Sadullayevich Normamatov,
  • Elbek Turgunaliev,
  • Siyuan Liu,
  • Aziz Bakhtiyarovich Ibragimov,
  • Balakrishnan Chellakarungu

摘要

A μ3-oxo-bridged trinuclear nickel(II) coordination cluster, [Ni3O(TDAD)6Cl3]Cl (TDAD = 1,3,4-thiadiazole-2,5-diamine), was synthesized and comprehensively characterized using complementary spectroscopic, structural, and physicochemical techniques. FT-IR and Raman spectroscopy confirmed coordination of TDAD through nitrogen donors and the presence of a robust Ni3O core, while UV-Vis-NIR data revealed ligand-centred and Ni(II) d-d transitions consistent with distorted octahedral geometry. Thermal analysis demonstrated multistep decomposition with the formation of a stable inorganic residue. SEM-EDS, elemental mapping, and XRF analyses verified homogeneous elemental distribution and phase purity, whereas PXRD confirmed crystallinity and consistency with the single-crystal structure. Single-crystal X-ray diffraction established a centrosymmetric hexagonal framework (space group P63/mcm) featuring vertex-sharing distorted octahedra around the Ni centres linked through the μ3-oxo bridge. Hirshfeld surface and fingerprint analyses highlighted dominant N–H···Cl hydrogen bonding supported by S- and van-der-Waals-type contacts in stabilizing the supramolecular packing. Antimicrobial evaluation demonstrated enhanced activity of the coordination cluster compared with the free ligand and nickel salt, producing inhibition zones of 18.0 ± 0.2 mm against Escherichia coli, 10.0 ± 0.1 mm against Bacillus subtilis, and 17.0 ± 0.1 mm against Candida albicans. Molecular docking calculations revealed favourable binding affinities (−6.3 to −8.1 kcal mol–1) and multiple stabilizing hydrogen-bonding and electrostatic interactions with microbial target proteins, supporting the experimental biological results. The combined structural, supramolecular, and biological findings indicate that μ3-oxo-bridged multinuclear nickel complexes incorporating thiadiazole ligands constitute promising candidates for further investigation as functional antimicrobial coordination materials.

Graphical Abstract