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DFT quantum-chemical study of the hydrolysis products of Fe(II) and Fe(III) aqua-complexes

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Abstract

The quantum-chemical DFT calculations of thermodynamic characteristics of the reactions of formation of binuclear dihydroxobridging [Fe(H2O)4(μ-OH)2Fe(H2O)4]n+ and oxobridging [Fe(H2O)5(μ-O)Fe·(H2O)5]n+ (n = 2, 4) cations, the hydrolysis products of cations [Fe(H2O)6]m+ (m = 2, 3). It is shown that effects of solvation lead to higher energetic stability of the dihydroxobridging binuclear compounds in aqueous solutions.

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Authors and Affiliations

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

    N. S. Panina, A. N. Belyaev, A. V. Eremin & P. B. Davidovich

  2. Almazov Federal Center of Heart, Blood, and Endocrinology of Rosmedtechnologii, ul. Akkuratova 2, St. Petersburg, 197341, Russia

    A. V. Eremin

Authors
  1. N. S. Panina
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  2. A. N. Belyaev
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  3. A. V. Eremin
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  4. P. B. Davidovich
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Correspondence to N. S. Panina.

Additional information

Original Russian Text © N.S. Panina, A.N. Belyaev, A.V. Eremin, P.B. Davidovich, 2010, published in Zhurnal Obshchei Khimii, 2010, Vol. 80, No. 5, pp. 719–724.

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Panina, N.S., Belyaev, A.N., Eremin, A.V. et al. DFT quantum-chemical study of the hydrolysis products of Fe(II) and Fe(III) aqua-complexes. Russ J Gen Chem 80, 889–894 (2010). https://doi.org/10.1134/S1070363210050038

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  • DOI: https://doi.org/10.1134/S1070363210050038

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