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Heteroligand complexes of chromium, manganese, and iron with trans-dibenzoporphyrazine and two oxo ligands: DFT calculations

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Abstract

The possibility of formation of heteroligand (6,6,6,6)-macrotetracyclic chelate complexes of 3d-elements (M = Cr, Mn, Fe) with trans-dibenzoporphyrazine as the (N,N,N,N)-donor ligand and two O2− anions was studied in terms of the density functional theory. The OPBE/TZVP method predicts complexation only in the systems with M = Cr, Fe. According to B3PW91/TZVP calculations, all the 3d-elements studied can form complexes with the structure of a slightly distorted octahedron and planar chelate site MN4. All six-membered metal chelate rings in the complexes are identical to one another. The key bond lengths, bond angles, and non-bond angles in the complexes were determined and the corresponding standard enthalpies, entropies, and Gibbs energies of formation were calculated.

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Authors and Affiliations

  1. Kazan Department of Joint Supercomputer Center of the Russian Academy of Sciences — Branch of the Federal State Institution “Scientific Research Institute for System Analysis of the Russian Academy of Sciences”, 2/31 ul. Lobachevskogo, 420111, Kazan, Russian Federation

    D. V. Chachkov

  2. Kazan National Research Technological University, 68 ul. Karla Marksa, 420015, Kazan, Russian Federation

    O. V. Mikhailov

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  1. D. V. Chachkov
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  2. O. V. Mikhailov
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Correspondence to O. V. Mikhailov.

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Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 4, pp. 656–664, April, 2022.

The contribution made by D. V. Chachkov was financially supported within the framework of the State Assignment to the Federal State Institution “Scientific Research Institute for System Analysis of the Russian Academy of Sciences”.

No human or animal subjects were used in this research.

The authors declare no competing interests.

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Chachkov, D.V., Mikhailov, O.V. Heteroligand complexes of chromium, manganese, and iron with trans-dibenzoporphyrazine and two oxo ligands: DFT calculations. Russ Chem Bull 71, 656–664 (2022). https://doi.org/10.1007/s11172-022-3462-x

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  • DOI: https://doi.org/10.1007/s11172-022-3462-x

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