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<p>Herein, our research team presented an iron(III) hexa-coordinated porphyrin complex (<b>I</b>) having the formula [Na(18-C-6)(H<sub>2</sub>O)<sub>2</sub>][Fe<sup>III</sup>(TMPP)(N<sub>3</sub>)<sub>2</sub>] (where TMPP represents the <i>meso</i>-tetra (<i>par</i>a-methoxyphenyl) porphyrinato as well as 18-C-6 remains the crown ether). The synthesis and characterization of these chemical species were performed using <sup>1</sup>H NMR, UV/Vis, FT-IR spectra, and Mössbauer spectroscopies. In order to find the molecular structure related to this complex <b>I</b>, X-ray diffraction has been used. The bis-azido iron(III) <i>meso</i>-arylporphyrin complex was studied by exploring the density functional theory (DFT) at the level of the hybrid meta-GGA functional TPSSh combined with triple-ζ quality basis. The optimized chemical structure aligns well with experimental data. A small HOMO–LUMO gap indicates high reactivity and electron-donating ability. MEP highlights strong Fe–N electrophilic interactions, while QTAIM and NCI-RDG confirm the strong N = N bonds and the presence of several electrostatic interactions complex between groups, which may contribute to the enhanced stability of the compound within the crystal lattice. Hirshfeld surface analysis reveals key intermolecular interactions stabilizing the crystal lattice.</p>

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New bis-azido iron(III) meso-arylporphyrin complex: spectroscopic characterization, solid state molecular structure, DFT, MEP, QTAIM calculations and Hirshfeld surface analyses

  • 期刊论文

  • 发表日期：

    2025年5月29日

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  • Mondher Dhifet,
  • Hayder Mohamed,
  • Nabil Benzerroug,
  • Houcine Ghalla,
  • Ghayth Rigane,
  • Ridha Ben Salem

摘要

Herein, our research team presented an iron(III) hexa-coordinated porphyrin complex (I) having the formula [Na(18-C-6)(H2O)2][FeIII(TMPP)(N3)2] (where TMPP represents the meso-tetra (para-methoxyphenyl) porphyrinato as well as 18-C-6 remains the crown ether). The synthesis and characterization of these chemical species were performed using 1H NMR, UV/Vis, FT-IR spectra, and Mössbauer spectroscopies. In order to find the molecular structure related to this complex I, X-ray diffraction has been used. The bis-azido iron(III) meso-arylporphyrin complex was studied by exploring the density functional theory (DFT) at the level of the hybrid meta-GGA functional TPSSh combined with triple-ζ quality basis. The optimized chemical structure aligns well with experimental data. A small HOMO–LUMO gap indicates high reactivity and electron-donating ability. MEP highlights strong Fe–N electrophilic interactions, while QTAIM and NCI-RDG confirm the strong N = N bonds and the presence of several electrostatic interactions complex between groups, which may contribute to the enhanced stability of the compound within the crystal lattice. Hirshfeld surface analysis reveals key intermolecular interactions stabilizing the crystal lattice.