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<p>A novel copper(II)-based metal-organic framework (MOF), hexakis(4-acetamidobenzoato)dicopper(II), was synthesized via a solution-based reaction using 4-acetamidobenzoic acid and copper(II) chloride. Structural elucidation through single-crystal X-ray diffraction revealed a classical paddle-wheel dicopper(II) core with bidentate bridging by six acetamidobenzoate ligands, forming a distorted square-pyramidal coordination geometry. Spectroscopic analyses (FT-IR, Raman, UV-Vis) confirmed successful metal–ligand coordination, while thermal analysis highlighted multi-step decomposition with stable CuO residue. SEM–EDS and XRF affirmed high crystallinity and homogenous elemental distribution. Hirshfeld surface and DFT-based frontier molecular orbital (FMO) analyses underscored strong intermolecular interactions and semiconducting behavior with a narrow band gap (0.36&#xa0;eV), indicating potential in catalytic and optoelectronic applications. Adsorption studies demonstrated significant dye uptake capacities, with preferential chemisorption of methyl orange due to favorable structural and electronic properties. Furthermore, the MOF exhibited promising CO<sub>2</sub> and C<sub>2</sub>H<sub>2</sub> gas adsorption behavior, with stronger van der Waals interaction and higher uptake for acetylene. These findings demonstrate the multifunctional potential of this copper MOF in environmental remediation, separation technologies, and sensor development.</p>

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Synthesis, crystal structure, and multifunctional adsorptive properties of a copper(II) 4-acetamidobenzoate MOF

  • 期刊论文

  • 发表日期：

    2025年11月15日

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  • Dusimbetova Shaxnoza Yuldashboyevna,
  • Begzhanova Gulrukh Bakhtiyarovna,
  • Zukhra Bakhtiyarovna Yakubzhanova,
  • Anuj Kumar,
  • Yakubov Yuldosh Yusupboevich,
  • Tassibekov Khaidar Suleimanovich,
  • Lutfulla Bozorov,
  • Agasthiyaraj Lakshmanan,
  • Junkuo Gao,
  • Chellakarungu Balakrishnan,
  • Aziz Bakhtiyarovich Ibragimov

摘要

A novel copper(II)-based metal-organic framework (MOF), hexakis(4-acetamidobenzoato)dicopper(II), was synthesized via a solution-based reaction using 4-acetamidobenzoic acid and copper(II) chloride. Structural elucidation through single-crystal X-ray diffraction revealed a classical paddle-wheel dicopper(II) core with bidentate bridging by six acetamidobenzoate ligands, forming a distorted square-pyramidal coordination geometry. Spectroscopic analyses (FT-IR, Raman, UV-Vis) confirmed successful metal–ligand coordination, while thermal analysis highlighted multi-step decomposition with stable CuO residue. SEM–EDS and XRF affirmed high crystallinity and homogenous elemental distribution. Hirshfeld surface and DFT-based frontier molecular orbital (FMO) analyses underscored strong intermolecular interactions and semiconducting behavior with a narrow band gap (0.36 eV), indicating potential in catalytic and optoelectronic applications. Adsorption studies demonstrated significant dye uptake capacities, with preferential chemisorption of methyl orange due to favorable structural and electronic properties. Furthermore, the MOF exhibited promising CO2 and C2H2 gas adsorption behavior, with stronger van der Waals interaction and higher uptake for acetylene. These findings demonstrate the multifunctional potential of this copper MOF in environmental remediation, separation technologies, and sensor development.