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Quantum chemical modeling of valence tautomeric adducts of CoII bischelates with pyrene-4,5-diimines

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Abstract

Quantum chemical study of mixed-ligand (1: 1) adducts of tetracoordinated cobalt complexes (diketonates, bis-aminovinylketonates, and bis-salicylaldiminates) with pyrene-4,5-diimines using density functional theory (DFT B3LYP*/6-311++G(d,p)) revealed compounds possessing valence tautomeric properties. The mechanisms of intramolecular electron transfer accompanied by changing magnetic properties of the complexes under consideration were studied. It was shown that the variation of substituents at the nitrogen atoms of the diimine ligand and the donor groups in the cobalt bischelate, as well as the annulation of five- and six-membered rings to the azomethine fragment exerts a considerable influence on the stability of the formed adducts and the energy difference between their low- and high-spin isomers.

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Authors and Affiliations

  1. Institute of Physical and Organic Chemistry, Southern Federal University, 194/2 prosp. Stachki, 344090, Rostov on Don, Russian Federation

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

  2. Southern Scientific Center, Russian Academy of Sciences, 41 ul. Chekhova, 344006, Rostov on Don, Russian Federation

    V. I. Minkin & A. G. Starikov

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

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Dedicated to Academician of the Russian Academy of Sciences R. Z. Sagdeev on the occasion of his 75th birthday.

Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 2, pp. 0208—0221, February, 2017.

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Minkin, V.I., Starikova, A.A. & Starikov, A.G. Quantum chemical modeling of valence tautomeric adducts of CoII bischelates with pyrene-4,5-diimines. Russ Chem Bull 66, 208–221 (2017). https://doi.org/10.1007/s11172-017-1721-z

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  • DOI: https://doi.org/10.1007/s11172-017-1721-z

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