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Tetranuclear Cu(II) and Ni(II) complexes with 1,3,5-triketone ligands: A quantum-chemical simulation of exchange interactions

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Abstract

A series of tetranuclear copper and nickel coordination compounds based on 1,3,5-triketone ligands is calculated using the B3LYP/6-31G(d,p) method of the density functional theory. The antiferromagnetic exchange is predicted to be in all studied complexes, regardless of the type of the metal, the size of linker groups, and the presence of additional solvent (pyridine) molecules. The Ni(II) complexes are characterized by weak exchange interactions, which makes it possible to consider them as candidates for the development of spin qubits.

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Authors and Affiliations

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

    A. A. Starikova & 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.

Additional information

Original Russian Text © A.A. Starikova, A.G. Starikov, V.I. Minkin, 2015, published in Koordinatsionnaya Khimiya, 2015, Vol. 41, No. 8, pp. 451–459.

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Starikova, A.A., Starikov, A.G. & Minkin, V.I. Tetranuclear Cu(II) and Ni(II) complexes with 1,3,5-triketone ligands: A quantum-chemical simulation of exchange interactions. Russ J Coord Chem 41, 487–495 (2015). https://doi.org/10.1134/S1070328415080060

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  • DOI: https://doi.org/10.1134/S1070328415080060

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