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Valence-tautomeric adducts of Co(II) diketonates based on annelated di-o-quinones: Computer simulation

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Abstract

The computer simulation (DFT B3LYP*/6-311++G(d,p)) is performed for the adducts of divalent cobalt diketonates with di-o-quinones in which the quinone rings are separated by the cycloalkane spacers. The isomers containing dianion–diradical forms of the redox-active ligand, the character of exchange between unpaired electrons of which depends on the spacer structure, correspond to the ground states of the considered compounds. Strong antiferromagnetic interactions (J > 400 cm–1) are predicted for the most stable electromers of the adducts of Co(II) bis(chelates) with 9,10-dimethyl-9,10-ethanoanthracene-2,3,6,7(9H,10H)-tetraone, whereas a weak exchange favoring paramagnetism in a wide temperature range is expected for the ground states of the binuclear complexes with the isomeric 5,10-dimethyl-4b,5,9b,10-tetrahydroindeno[2,1-a]indene-2,3,7,8-tetraone spacer. The electromers of the complex with the hexafluoroacetylacetone ligands are characterized by close values of the total energies, due to which the complex becomes a promising object for the development of spin qubits.

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Authors and Affiliations

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

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

  2. Southern Scientific Center, Russian Academy of Sciences, Rostov-on-Don, 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 Koordinatsionnaya Khimiya, 2017, Vol. 43, No. 4, pp. 195–203.

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Starikova, A.A., Starikov, A.G. & Minkin, V.I. Valence-tautomeric adducts of Co(II) diketonates based on annelated di-o-quinones: Computer simulation. Russ J Coord Chem 43, 197–205 (2017). https://doi.org/10.1134/S1070328417040066

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  • DOI: https://doi.org/10.1134/S1070328417040066

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