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Heteroligand Iron Complexes Containing Porphyrazine, Itrans/I-Di[benzo]porphyrazine or Tetra[benzo]porphyrazine, Oxo and Fluoro Ligands: DFT Quantum-Chemical Study

International journal of molecular sciences, 2023-03, Vol.24 (7) [Peer Reviewed Journal]

COPYRIGHT 2023 MDPI AG ;ISSN: 1422-0067 ;EISSN: 1422-0067 ;DOI: 10.3390/ijms24076442

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  • Title:
    Heteroligand Iron Complexes Containing Porphyrazine, Itrans/I-Di[benzo]porphyrazine or Tetra[benzo]porphyrazine, Oxo and Fluoro Ligands: DFT Quantum-Chemical Study
  • Author: Chachkov, Denis V ; Mikhailov, Oleg V
  • Subjects: Computer software industry
  • Is Part Of: International journal of molecular sciences, 2023-03, Vol.24 (7)
  • Description: By using quantum chemical calculation data obtained by the DFT method with the B3PW91/TZVP and OPBE/TZVP levels, the possibility of the existence of three Fe(V) complexes, each of which contains in the inner coordination sphere porphyrazine/trans-di[benzo]porphyrazine/tetra[benzo]porphyrazine (phthalocyanine), oxygen (O[sup.2−]) and fluorine (F[sup.−]) ions, was shown. Key geometric parameters of the molecular structure of these heteroligand complexes are given; it is noted that FeN4 chelate nodes, and all metal-chelate and non-chelate cycles in each of these compounds, are practically planar with the deviation from coplanarity, as a rule, by no more than 0.5°. Furthermore, the bond angles between two nitrogen atoms and an Fe atom are equal to 90°, or less than this by no more than 0.1°, while the bond angles between donor atoms N, Fe, and O or F, in most cases, albeit insignificantly, differ from this value. Nevertheless, the bond angles formed by Fe, O and F atoms are exactly 180°. It is shown that good agreement occurs between the structural data obtained using the above two versions of the DFT method. NBO analysis data for these complexes are presented; it is noted that, according to both DFT methods used, the ground state of the each of three complexes under consideration may be a spin quartet or spin doublet. Additionally, standard thermodynamic parameters of formation (standard enthalpy ∆fH[sup.0], entropy S[sup.0] and Gibbs's energy ∆fG[sup.0]) for the macrocyclic compounds under consideration are calculated.
  • Publisher: MDPI AG
  • Language: English
  • Identifier: ISSN: 1422-0067
    EISSN: 1422-0067
    DOI: 10.3390/ijms24076442
  • Source: PubMed Central
    ProQuest Central
    DOAJ Directory of Open Access Journals
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