Scholarlink

<p>A pyrazolone condensed ligand and its metal complexes with Cu, Mn, and Ni metals have been synthesized and characterized by a broad set of spectroscopic methods. The ligand was characterized by <sup>1</sup>H-NMR, <sup>13</sup>C-NMR, FT-IR, mass spectrometry, and elemental analysis whereas the structural elucidation of the complexes was done by using IR, UV-Visible spectra, ESI-MS and elemental analysis. The multi-step decomposition pathways were identified by thermal analysis (TGA), which evidenced the substantial thermal stability of the metal-complexes. The Ni(II) complex had the lowest total electronic energy, the smallest HOMO–LUMO energy gap (2.71&#xa0;eV), the most compact molecular electrostatic potential distribution, and the greatest degree of ligand-to-metal charge transfer among the other complexes. Conversely, the high-spin Mn(II) complex had the longest bonds, the highest positive charge on the metal (+ 1.124 |e|), and a significant band gap (3.37&#xa0;eV), whereas the Cu(II) complex showed the typical Jahn–Teller distortion. Further antimicrobial evaluation of the synthesised complexes revealed that the Ni-L1 complex had the best antifungal potency while the Cu-L1 complex had the greatest antibacterial potential. The therapeutic value of these complexes as antimicrobial agents was demonstrated by the structure-activity relationship (SAR), which established the significance of coordination of transition metal ions together with the pyrazolone-derived ligand scaffold to control the biological function through strengthening the cell membrane penetration of the targeted strains.</p> Graphical Abstract <p></p>

错误：搜索内容不能为空，请输入英文关键词
错误：关键词超出字数限制，请精简
高级检索

Synthesis, structural elucidation, DFT calculations of pyrazolone-derived complexes: evaluation of these complexes as anti-microbial agents

  • 期刊论文

  • 发表日期：

    2026年3月16日

查看全文
  • Parth H. Gajiwala,
  • Mitesh B. Solanki,
  • Pooja A. Chauhan,
  • Tarulata N. Chhowala

摘要

A pyrazolone condensed ligand and its metal complexes with Cu, Mn, and Ni metals have been synthesized and characterized by a broad set of spectroscopic methods. The ligand was characterized by 1H-NMR, 13C-NMR, FT-IR, mass spectrometry, and elemental analysis whereas the structural elucidation of the complexes was done by using IR, UV-Visible spectra, ESI-MS and elemental analysis. The multi-step decomposition pathways were identified by thermal analysis (TGA), which evidenced the substantial thermal stability of the metal-complexes. The Ni(II) complex had the lowest total electronic energy, the smallest HOMO–LUMO energy gap (2.71 eV), the most compact molecular electrostatic potential distribution, and the greatest degree of ligand-to-metal charge transfer among the other complexes. Conversely, the high-spin Mn(II) complex had the longest bonds, the highest positive charge on the metal (+ 1.124 |e|), and a significant band gap (3.37 eV), whereas the Cu(II) complex showed the typical Jahn–Teller distortion. Further antimicrobial evaluation of the synthesised complexes revealed that the Ni-L1 complex had the best antifungal potency while the Cu-L1 complex had the greatest antibacterial potential. The therapeutic value of these complexes as antimicrobial agents was demonstrated by the structure-activity relationship (SAR), which established the significance of coordination of transition metal ions together with the pyrazolone-derived ligand scaffold to control the biological function through strengthening the cell membrane penetration of the targeted strains.

Graphical Abstract