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Magnetic Properties of the Dicationic Iron o-Quinone Complexes with the Pyridinophane Ligands: A Quantum Chemical Study

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Abstract

Computer modeling of the dicationic iron o-benzoquinone complexes with the 2,11-diaza[3.3]-(2,6)pyridinophane ligands is performed. The ground states of the studied compounds are the low-spin isomers. Strong antiferromagnetic exchange interactions are predicted to take place between lone electrons of the trivalent iron ion and the radical-anionic form of the redox-active ligand. The compound capable of undergoing crossover is revealed by the variation of substituents in the tetraazamacrocyclic base.

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Funding

This work was supported by the Ministry of Science and Higher Education of the Russian Federation (state task no. 4.1774.2017/4.6).

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Authors and Affiliations

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

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

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

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The authors declare that they have no conflicts of interest.

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Translated by E. Yablonskaya

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Starikov, A.G., Chegerev, M.G., Starikova, A.A. et al. Magnetic Properties of the Dicationic Iron o-Quinone Complexes with the Pyridinophane Ligands: A Quantum Chemical Study. Russ J Coord Chem 45, 675–679 (2019). https://doi.org/10.1134/S1070328419090082

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  • DOI: https://doi.org/10.1134/S1070328419090082

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