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A study of the structure and energy of β-diketonates. XVIII. Molecular structure of chromium and cobalt tris-acetylacetonates according to quantum chemical calculations and gas electron diffraction

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Abstract

The molecular structure of chromium and cobalt tris-acetylacetonates is studied by the synchronous electron diffraction and mass spectrometric experiment and quantum chemically. It is found that molecules have the D 3 symmetry with internuclear distances r h1(Cr-O) = 1.960(4) Å r h1(Co-O) = 1.893(4) Å. Quantum chemical calculations by the DFT methods with different basis sets yield a structure well consistent with that found in the experiment. Changes in the structural parameters of chromium and cobalt β-diketonate complexes whose ligands differ in −CH3, −C(CH3)3, −CF3 substituents are considered.

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Authors and Affiliations

  1. Ivanovo State University of Chemistry and Technology, Ivanovo, Russia

    N. V. Tverdova, G. V. Girichev, S. A. Shlykov & A. A. Petrova

  2. M. V. Lomonosov Moscow State University, Moscow, Russia

    N. P. Kuz’mina & I. G. Zaitseva

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  1. N. V. Tverdova
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  2. G. V. Girichev
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  3. S. A. Shlykov
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  4. N. P. Kuz’mina
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  5. A. A. Petrova
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  6. I. G. Zaitseva
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Correspondence to G. V. Girichev.

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Original Russian Text Copyright. 2013 by N. V. Tverdova, G. V. Girichev, S. A. Shlykov, N. P. Kuz’mina, A. A. Petrova, I. G. Zaitseva

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Translated from Zhurnal Strukturnoi Khimii, Vol. 54, No. 5, pp. 825–837, September–October, 2013.

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Tverdova, N.V., Girichev, G.V., Shlykov, S.A. et al. A study of the structure and energy of β-diketonates. XVIII. Molecular structure of chromium and cobalt tris-acetylacetonates according to quantum chemical calculations and gas electron diffraction. J Struct Chem 54, 863–875 (2013). https://doi.org/10.1134/S0022476613050053

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  • DOI: https://doi.org/10.1134/S0022476613050053

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