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Computational modeling of mixed-ligand cobalt complexes with o-quinone derivative of corannulene

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Abstract

The structure and energy characteristics of isomers of electrically neutral adducts of tetracoordinate cobalt complexes with o-quinone derivative of corannulene were studied quantum chemically within the density functional theory (DFT) in the UB3LYP*/6-311++G(d,p) approximation. It was shown that the framework rigidity of the redox-active ligand favors convergence of the energy levels of the high-spin and low-spin isomers of the complexes under study as compared to the o-benzoquinone-containing analogues. At the same time, steric strain in the corannulene moiety causes the stability of the adducts to reduce. A compound characterized by high stabilization energy and the ability to switch its spin states via valence tautomeric rearrangements was found by systematic variation of structural parameters of cobalt bis(chelate).

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Authors and Affiliations

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

    А. А. Starikova, A. G. Starikov, M. G. Chegerev & V. I. Minkin

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  1. А. А. Starikova
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  2. A. G. Starikov
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  3. M. G. Chegerev
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  4. V. I. Minkin
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Correspondence to А. А. Starikova.

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Dedicated to Academician B. A. Trofimov on the occasion of his 80th birthday.

Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 11, pp. 1978–1984, November, 2018.

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Starikova, А.А., Starikov, A.G., Chegerev, M.G. et al. Computational modeling of mixed-ligand cobalt complexes with o-quinone derivative of corannulene. Russ Chem Bull 67, 1978–1984 (2018). https://doi.org/10.1007/s11172-018-2317-y

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  • DOI: https://doi.org/10.1007/s11172-018-2317-y

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