Affiliation:
1. Kazan National Research Technological University, K. Marx Street 68, 420015 Kazan, Russia
2. Kazan Department of Joint Supercomputer Center of Russian Academy of Sciences – Branch of Federal Scientific Center “Scientific Research Institute for System Analysis of the RAS”, Lobachevski Street 2/31, 420111 Kazan, Russia
Abstract
Based on the results of a quantum chemical calculation using the DFT method in the OPBE/TZVP and B3PW91/TZVP levels, the possibility of the existence of a cobalt heteroligand complex containing in the inner coordination sphere tetra[benzo]derivative of porphyrazine (phthalocyanine), oxide (O[Formula: see text] and fluoride (F[Formula: see text] ions, with possible oxidation state of Co(V) that is non-characteristic for the given 3[Formula: see text]-element, has been shown. The data on the structural parameters, multiplicity of the ground state, NBO analysis data and standard thermodynamic parameters of formation (standard enthalpy [Formula: see text], entropy [Formula: see text] and Gibbs’s energy [Formula: see text] for the indicated complex have been presented. At the same time, it has been noted that the porphyrazine itself as well as di[benzo]porphyrazine, do not form such metalcomplexes.
Publisher
World Scientific Pub Co Pte Ltd
Cited by
5 articles.
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1. Heteroligand Iron(V) Complexes Containing Porphyrazine, trans-Di[benzo]porphyrazine or Tetra[benzo]porphyrazine, Oxo and Fluoro Ligands: DFT Quantum-Chemical Study;International Journal of Molecular Sciences;2023-03-29
2. DFT Method Used for Prediction of Molecular and Electronic Structures of Mn(VI) Macrocyclic Complexes with Porhyrazine/Phthalocyanine and Two Oxo Ligands;Materials;2023-03-16
3. Novel porphyrazine derivative – 2,3,5,7,8,10,12,13,15,17,18,20-dodecaazaporphin and its complexes with M(II) ions of 3d-elements: DFT quantum-chemical modeling;Journal of Porphyrins and Phthalocyanines;2022-10
4. DFT Quantum-chemical prediction of molecular structure of iron(VI) macrocyclic complex with phthalocyanine and two oxo ligands;Journal of Porphyrins and Phthalocyanines;2022-05
5. Nickel macrocyclic complexes with porphyrazine and some [benzo]substituted, oxo and fluoro ligands: DFT analysis;Journal of Porphyrins and Phthalocyanines;2022-01-26