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<p>To evaluate the impact of the shape and volume of central rings of porphyrins on the embedding of transition metals (TMs), a comprehensive analysis based on density functional theory (DFT) was conducted on TM-embedded parent porphyrins, corroles, pentaphyrins, azaporphyrins, and porphycenes. The results show that the relative structural stability of these systems follows a descending order: TM-azaporphyrin &gt; TM-corrole &gt; TM-parent-compound &gt; TM-porphycene &gt; TM-pentaphyrin. Among the TMs considered, Sc and Ni complexes consistently exhibit enhanced structural stability compared to their neighboring counterparts in the periodic table. In terms of chemical stability, the most robust systems are Sc-, Ni-, and Zn-parent-compounds; Sc-, Ni-, and Zn-corroles; Sc-, Fe-, and Zn-pentaphyrins; Sc-, Ni-, and Zn-azaporphyrins; and Ti-, Ni- and Zn-porphycenes. The electrochemical potentials for Cr-parent-compound, Cr-corrole, Mn-corrole, Cr-pentaphyrin, Cr-porphycene, and Mn-porphycene are 210.310&#xa0;eV, 200.996&#xa0;eV, 124.993&#xa0;eV, 241.332&#xa0;eV, 200.111&#xa0;eV, and 72.841&#xa0;eV, respectively.</p>

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Density functional theory analysis of transition metal impact on porphyrin-based macrocycles

  • 期刊论文

  • 发表日期：

    2026年4月20日

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  • Man-qi Yang,
  • Zhi Li,
  • Jia-qi Jiang,
  • Geng-xin Li,
  • Hao-yang Cao,
  • Shuo Zhang

摘要

To evaluate the impact of the shape and volume of central rings of porphyrins on the embedding of transition metals (TMs), a comprehensive analysis based on density functional theory (DFT) was conducted on TM-embedded parent porphyrins, corroles, pentaphyrins, azaporphyrins, and porphycenes. The results show that the relative structural stability of these systems follows a descending order: TM-azaporphyrin > TM-corrole > TM-parent-compound > TM-porphycene > TM-pentaphyrin. Among the TMs considered, Sc and Ni complexes consistently exhibit enhanced structural stability compared to their neighboring counterparts in the periodic table. In terms of chemical stability, the most robust systems are Sc-, Ni-, and Zn-parent-compounds; Sc-, Ni-, and Zn-corroles; Sc-, Fe-, and Zn-pentaphyrins; Sc-, Ni-, and Zn-azaporphyrins; and Ti-, Ni- and Zn-porphycenes. The electrochemical potentials for Cr-parent-compound, Cr-corrole, Mn-corrole, Cr-pentaphyrin, Cr-porphycene, and Mn-porphycene are 210.310 eV, 200.996 eV, 124.993 eV, 241.332 eV, 200.111 eV, and 72.841 eV, respectively.