{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,7,21]],"date-time":"2026-07-21T03:52:23Z","timestamp":1784605943044,"version":"3.55.0"},"reference-count":40,"publisher":"MDPI AG","issue":"7","license":[{"start":{"date-parts":[[2023,3,29]],"date-time":"2023-03-29T00:00:00Z","timestamp":1680048000000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["IJMS"],"abstract":"<jats:p>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 (O2\u2212) and fluorine (F\u2212) 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\u00b0. Furthermore, the bond angles between two nitrogen atoms and an Fe atom are equal to 90\u00b0, or less than this by no more than 0.1\u00b0, 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\u00b0. 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 \u2206fH0, entropy S0 and Gibbs\u2019s energy \u2206fG0) for the macrocyclic compounds under consideration are calculated.<\/jats:p>","DOI":"10.3390\/ijms24076442","type":"journal-article","created":{"date-parts":[[2023,3,30]],"date-time":"2023-03-30T02:23:46Z","timestamp":1680143026000},"page":"6442","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":8,"title":["Heteroligand Iron(V) Complexes Containing Porphyrazine, trans-Di[benzo]porphyrazine or Tetra[benzo]porphyrazine, Oxo and Fluoro Ligands: DFT Quantum-Chemical Study"],"prefix":"10.3390","volume":"24","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-0073-3672","authenticated-orcid":false,"given":"Denis V.","family":"Chachkov","sequence":"first","affiliation":[{"name":"Kazan Department of Joint Supercomputer Center of Russian Academy of Sciences\u2014Branch of Federal Scientific Center \u201cScientific Research Institute for System Analysis of the RAS\u201d, Lobachevskii Street 2\/31, 420111 Kazan, Russia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9136-5501","authenticated-orcid":false,"given":"Oleg V.","family":"Mikhailov","sequence":"additional","affiliation":[{"name":"Department of Analytical Chemistry, Certification and Quality Management, Kazan National Research Technological University, K. Marx Street 68, 420015 Kazan, Russia"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2023,3,29]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"222","DOI":"10.1142\/S1088424622500067","article-title":"Nickel macrocyclic complexes with porphyrazine and some [benzo]substituted, oxo and fluoro ligands: DFT analysis","volume":"26","author":"Chachkov","year":"2022","journal-title":"J. Porphyr. Phthalocyan."},{"key":"ref_2","doi-asserted-by":"crossref","first-page":"316","DOI":"10.1142\/S1088424622500171","article-title":"New heteroligand complex of cobalt with phthalocyanine, oxo and fluoro ligands: DFT consideration","volume":"26","author":"Mikhailov","year":"2022","journal-title":"J. Porphyr. 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