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Heteroligand macrotetracyclic complexes of 3d elements with phthalocyanine and two fluoride anions: molecular structures and thermodynamic parameters, as determined from DFT calculations

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Abstract

Molecular structure calculations of heteroligand macrotetracyclic complexes of 3d elements MIV (M = Ti, V, Cr, Mn, Fe, Co, Ni, Cu) with phthalocyanine as the (NNNN) donor-atom ligand and two fluoride anions were carried out in terms of the density functional theory with the OPBE functional and the TZVP basis set. The key bond lengths, bond angles, and non-bond angles in the complexes are presented. The standard enthalpies, entropies, and Gibbs energies of formation of the compounds are calculated. According to calculations, all complexes have tetragonal bipyramidal or similar structures. The complex-forming agent MIV lies in the plane formed by the donor nitrogen atoms of the phthalocyanine ligand. The M-N bond lengths as well as the M-F bond lengths are equal to one another. All six-membered metal chelate rings in the complexes are identical to one another both in terms of the sum and the set of the bond angles. The same holds for the five-membered rings containing nitrogen atoms.

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Authors and Affiliations

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

    O. V. Mikhailov

  2. 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

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

Additional information

All quantum chemical calculations were carried out on computational facilities at the Joint Supercomputer Center (JSCC) of the RAS.* The authors express their gratitude to the staff of the JSCC for help in performing the calculations.

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”.

This paper does not contain descriptions of studies on animals or humans.

The authors declare no competing interests.

Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 8, pp. 1438–1445, August, 2021.

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Mikhailov, O.V., Chachkov, D.V. Heteroligand macrotetracyclic complexes of 3d elements with phthalocyanine and two fluoride anions: molecular structures and thermodynamic parameters, as determined from DFT calculations. Russ Chem Bull 70, 1438–1445 (2021). https://doi.org/10.1007/s11172-021-3237-9

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  • DOI: https://doi.org/10.1007/s11172-021-3237-9

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