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<p>A new oxovanadium(IV) complex, (AG)<sub>2</sub>[VO(DPA)<sub>2</sub>]·4H<sub>2</sub>O, was synthesized in aqueous medium from diaminoguanidinium pyridine-2,6-dicarboxylate and vanadyl sulfate pentahydrate. The compound was analyzed by elemental analysis, SCXRD, PXRD, UV–visible, FT–IR, TG–DTA, and DFT calculations. SCXRD revealed that the V(IV) center crystallizes in the monoclinic system (space group P2<sub>1</sub>/n) and adopts a distorted octahedral geometry with a six coordinated environment formed by two dipicolinate ligands and a terminal oxo group. Extensive hydrogen-bonding interactions involving aminoguanidinium cations and lattice water molecules generate a stable three-dimensional supramolecular network. DFT studies provided insight into the optimized geometry, Mulliken charge distribution and molecular orbitals, while HOMO–LUMO analysis indicated a 2.50&#xa0;eV energy gap suggestive of ligand-to-metal charge transfer (LMCT). Thermal decomposition of the complex yielded crystalline VO<sub>2</sub> nanoparticles, confirmed by PXRD, with an estimated crystallite size of 12.8&#xa0;nm. DLS analysis exhibited a zeta potential of − 27.2&#xa0;mV and an average particle size of 614.6&#xa0;nm, indicating good colloidal stability. The complex also exhibited significant antibacterial and antifungal activities.</p>

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Synthesis and characterization of a novel aminoguanidinium dipicolinate oxovanadium(IV) tetrahydrate with DFT and biological studies

  • 期刊论文

  • 发表日期：

    2026年4月28日

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  • K. Naresh,
  • A. Mani,
  • B. Archana,
  • S. Jayasree,
  • B. N. Sivasankar,
  • B. Preethi,
  • C. Sivakumar

摘要

A new oxovanadium(IV) complex, (AG)2[VO(DPA)2]·4H2O, was synthesized in aqueous medium from diaminoguanidinium pyridine-2,6-dicarboxylate and vanadyl sulfate pentahydrate. The compound was analyzed by elemental analysis, SCXRD, PXRD, UV–visible, FT–IR, TG–DTA, and DFT calculations. SCXRD revealed that the V(IV) center crystallizes in the monoclinic system (space group P21/n) and adopts a distorted octahedral geometry with a six coordinated environment formed by two dipicolinate ligands and a terminal oxo group. Extensive hydrogen-bonding interactions involving aminoguanidinium cations and lattice water molecules generate a stable three-dimensional supramolecular network. DFT studies provided insight into the optimized geometry, Mulliken charge distribution and molecular orbitals, while HOMO–LUMO analysis indicated a 2.50 eV energy gap suggestive of ligand-to-metal charge transfer (LMCT). Thermal decomposition of the complex yielded crystalline VO2 nanoparticles, confirmed by PXRD, with an estimated crystallite size of 12.8 nm. DLS analysis exhibited a zeta potential of − 27.2 mV and an average particle size of 614.6 nm, indicating good colloidal stability. The complex also exhibited significant antibacterial and antifungal activities.