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Abstract <p>In this present research, coordination compound [Fe(pydc)<sub>2</sub>](Hapym)(H<sub>2</sub>O)<sub>2</sub> (<b>1</b>), where pydcH<sub>2</sub> is pyridine-2,6-dicarboxylic acid, Hapym is protonated 2-aminopyrimidine, has been synthesized and characterized by single crystal X-ray diffraction. Crystallographic analysis reveals that complex <b>1</b> has distorted octahedral geometry with pydc coordinated as a tridentate ligand to a metal ion. The B3LYP/LanL2MB method is employed for DFT and TD-DFT calculations to examine the spectral properties and stability of the complex. The experimental findings align with the computational results. Hirshfeld surface analysis and two-dimensional fingerprint plots of the synthesized complex provide a comparative overview of the non-covalent interaction modes. Complex <b>1</b>&#xa0;shows high in vitro cytotoxic&#xa0;properties against A549 lung cells.</p>

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Unveiling Iron(III) Complex: Structural Elucidation, DFT Insights, Hirshfeld Surface Analysis, and Cytotoxic Activity

  • 期刊论文

  • 发表日期：

    2025年6月21日

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  • Sudipta Pathak,
  • Aparup Paul,
  • Chandan Bodhak,
  • Mohammad Raish,
  • Abdulla Al Masum,
  • Yeasin Sikdar,
  • Saugata Konar

摘要

Abstract

In this present research, coordination compound [Fe(pydc)2](Hapym)(H2O)2 (1), where pydcH2 is pyridine-2,6-dicarboxylic acid, Hapym is protonated 2-aminopyrimidine, has been synthesized and characterized by single crystal X-ray diffraction. Crystallographic analysis reveals that complex 1 has distorted octahedral geometry with pydc coordinated as a tridentate ligand to a metal ion. The B3LYP/LanL2MB method is employed for DFT and TD-DFT calculations to examine the spectral properties and stability of the complex. The experimental findings align with the computational results. Hirshfeld surface analysis and two-dimensional fingerprint plots of the synthesized complex provide a comparative overview of the non-covalent interaction modes. Complex 1 shows high in vitro cytotoxic properties against A549 lung cells.