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Computational modeling of mixed-ligand cobalt diketonate complexes with pyrene-4,5,9,10-tetraimine

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Abstract

Quantum-chemical modeling (DFT UB3LYP*/6-311++G(d,p)) of binuclear mixed-ligand cobalt diketonate complexes with pyrene-4,5,9,10-tetraimine has been performed. Equilibrium geometries and stabilization energies of all the electromeric forms of the studied adducts have been calculated, and the exchange spin coupling constants have been evaluated. Compounds capable of undergoing one- or two-step valence tautomeric rearrangements accompanied by a change in magnetic properties have been revealed by varying the substituents in the bis(chelate) moiety.

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Authors and Affiliations

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

    A. A. Starikova, A. G. Starikov & V. I. Minkin

  2. Southern Scientific Center, Russian Academy of Sciences, Rostov-on-Don, 344090, Russia

    A. G. Starikov & V. I. Minkin

Authors
  1. A. A. Starikova
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  2. A. G. Starikov
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  3. V. I. Minkin
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Correspondence to A. A. Starikova.

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Original Russian Text © A.A. Starikova, A.G. Starikov, V.I. Minkin, 2017, published in Doklady Akademii Nauk, 2017, Vol. 475, No. 5, pp. 528–534.

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Starikova, A.A., Starikov, A.G. & Minkin, V.I. Computational modeling of mixed-ligand cobalt diketonate complexes with pyrene-4,5,9,10-tetraimine. Dokl Chem 475, 168–172 (2017). https://doi.org/10.1134/S0012500817080079

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  • DOI: https://doi.org/10.1134/S0012500817080079

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