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Quantum chemical modeling of the mechanism of formation of bis-ligand Co(II) complexes based on polydentate heterocyclic azomethine derivatives: Competition between four-, five-, and six-coordination

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Abstract

The molecular structures and relative energies of four-, five-, and six-coordinate stereoisomers of bis-ligand Co(II) complexes based on polydentate heterocyclic azomethine derivatives (CoN2O2, CoN2O2Y, and CoN2O2Y2 coordination units of the isomers (Y = S, Se)) were calculated using density functional theory. In terms of the proposed quantum chemical model for the mechanism of CoL2 complex formation, the fivecoordinate structure of complexes with non-equivalent ligands, one being tridentate and the other being bidentate is most probable; this result is in line with experimental data.

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Authors and Affiliations

  1. Institute of Physical and Organic Chemistry, Southern Federal University, Rostov-on-Don, 344090, Russia

    N. N. Kharabayev

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  1. N. N. Kharabayev
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Correspondence to N. N. Kharabayev.

Additional information

Original Russian Text © N.N. Kharabayev, 2017, published in Koordinatsionnaya Khimiya, 2017, Vol. 43, No. 12, pp. 709–717.

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Kharabayev, N.N. Quantum chemical modeling of the mechanism of formation of bis-ligand Co(II) complexes based on polydentate heterocyclic azomethine derivatives: Competition between four-, five-, and six-coordination. Russ J Coord Chem 43, 807–815 (2017). https://doi.org/10.1134/S107032841712003X

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  • DOI: https://doi.org/10.1134/S107032841712003X

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