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Electronic Structure and Magnetic Properties of o-Benzoquinone Iron Complexes with Tetraazamacrocyclic Ligands

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Abstract

Structure, energy characteristics, and magnetic properties of o-benzoquinone iron complexes with tetradentate macrocyclic nitrogen containing bases (pyridinophane and tris(2-pyridylmethyl)amine) are studied with a DFT (UTPSSh/6-311++G(d,p)) quantum chemical method. Electron withdrawing substituents in the redox-active ligand stabilize its dianionic form but do not significantly affect the energy difference between the electromers. Strong ferromagnetic exchange interactions are predicted in the isomers of complexes containing a high-spin divalent iron ion and the semiquinone form of o-benzoquinone. According to the calculations, all studied compounds can undergo thermally induced spin crossover transitions.

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Funding

The work was financially supported by the Council for Grants of the President of the Russian Federation (grant No. MK-1386.2018.3

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Authors and Affiliations

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

    A. A. Starikova, E. A. Metelitsa & A. G. Starikov

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  1. A. A. Starikova
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  2. E. A. Metelitsa
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  3. A. G. Starikov
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Correspondence to A. A. Starikova.

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Conflict Of Interests

The authors declare that they have no conflict of interests.

Russian Text © The Author(s), 2019, published in Zhurnal Strukturnoi Khimii, 2019, Vol. 60, No. 8, pp. 1272–1279.

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Starikova, A.A., Metelitsa, E.A. & Starikov, A.G. Electronic Structure and Magnetic Properties of o-Benzoquinone Iron Complexes with Tetraazamacrocyclic Ligands. J Struct Chem 60, 1219–1225 (2019). https://doi.org/10.1134/S002247661908002X

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  • DOI: https://doi.org/10.1134/S002247661908002X

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