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Quantum chemical DFT study of two types of stable structures of Ni(II) high-spin binuclear carboxylate complexes

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Abstract

Quantum chemical calculations of the electronic structure of [Ni2(μ-O2CCH3)4(O-DMSO)2] complex were performed using the DFT B3LYP method in the 6-31G(d,p) basis. The calculations made it possible to detect the existence of two types of stable structures of Ni(II) high-spin binuclear carboxylate complexes with different terminal ligands, i.e. with a relatively symmetrical metal-carboxylate Ni2(μ-O2CR)4 framework and with its significant distortion caused by the second-order Jahn-Teller effect.

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Authors and Affiliations

  1. St. Petersburg State Technological Institute, Moskovskii pr. 26, St. Petersburg, 190013, Russia

    N. S. Panina, A. V. Eremin, L. S. Gerasimova, A. A. Nikiforov & A. N. Belyaev

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  1. N. S. Panina
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  2. A. V. Eremin
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  3. L. S. Gerasimova
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  4. A. A. Nikiforov
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  5. A. N. Belyaev
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Correspondence to N. S. Panina.

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Original Russian Text © N.S. Panina, A.V. Eremin, L.S. Gerasimova, A.A. Nikiforov, A.N. Belyaev, 2012, published in Zhurnal Obshchei Khimii, 2012, Vol. 82, No. 9, pp. 1417–1421.

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Panina, N.S., Eremin, A.V., Gerasimova, L.S. et al. Quantum chemical DFT study of two types of stable structures of Ni(II) high-spin binuclear carboxylate complexes. Russ J Gen Chem 82, 1476–1480 (2012). https://doi.org/10.1134/S1070363212090034

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  • DOI: https://doi.org/10.1134/S1070363212090034

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