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Abstract <p>The molecular (bond lengths and bond and nonbonded angles) and electronic parameters (ground state spin multiplicity and charge distribution over particular atoms) of (6666)macrotetracyclic 3<i>d</i>-metal chelates (M = Ti, V, Cr, Mn, Fe, Co, Ni, Cu) with phthalocyanine as an NNNN-donor ligand and two axial fluoro ligands have been calculated at the DFT B3PW91/TZVP level of theory. All these chelate complexes have pseudooctahedral or close to it structure, where the metal ion is located in the plane formed by the four donor nitrogen atoms. The M–N bond lengths, as well as M–F bond lengths, in most of these metal complexes are equal to each other. All 5- and 6-membered rings in each complex are identical to each other both in the sum of the bond angles and in their set. Standard thermodynamic characteristics (enthalpies, entropies, and Gibbs energies) of the formation of these metal chelates have also been determined.</p>

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3d-Metal Phthalocyanines with Two Anionic Ligands: DFT Calculations

  • 期刊论文

  • 发表日期：

    2025年9月1日

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  • D. V. Chachkov,
  • F. V. Devyatov,
  • O. V. Mikhailov

摘要

Abstract

The molecular (bond lengths and bond and nonbonded angles) and electronic parameters (ground state spin multiplicity and charge distribution over particular atoms) of (6666)macrotetracyclic 3d-metal chelates (M = Ti, V, Cr, Mn, Fe, Co, Ni, Cu) with phthalocyanine as an NNNN-donor ligand and two axial fluoro ligands have been calculated at the DFT B3PW91/TZVP level of theory. All these chelate complexes have pseudooctahedral or close to it structure, where the metal ion is located in the plane formed by the four donor nitrogen atoms. The M–N bond lengths, as well as M–F bond lengths, in most of these metal complexes are equal to each other. All 5- and 6-membered rings in each complex are identical to each other both in the sum of the bond angles and in their set. Standard thermodynamic characteristics (enthalpies, entropies, and Gibbs energies) of the formation of these metal chelates have also been determined.