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X-Ray Diffraction and DFT Calculation Elucidation of the Jahn–Teller Effect Observed in Mn(dibenzoylmethanato)3

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Abstract

The crystal structure of Mn(dibenzoylmethanato)3, solved by X-ray diffraction at 100 K, showed elongation Jahn–Teller distortion, i.e. elongation of the two Mn–O bonds along the z-axis. DFT calculations were used to understand and visualize the elongation and compression Jahn–Teller distortion of Mn(dibenzoylmethanato)3.

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TOC entry: Structure, computational chemistry and Jahn–Teller distortion of Mn(PhCOCHCOPh)3.

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Acknowledgments

This work has received support from the South African National Research Foundation and the Central Research Fund of the University of the Free State, Bloemfontein. The High Performance Computing facility of the University of the Free State is acknowledged for computer time.

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Authors and Affiliations

  1. Department of Chemistry, University of the Free State, PO Box 339, Bloemfontein, 9300, Republic of South Africa

    Roxanne Freitag, Theuns J. Muller & Jeanet Conradie

Authors
  1. Roxanne Freitag
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  2. Theuns J. Muller
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  3. Jeanet Conradie
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Correspondence to Jeanet Conradie.

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Freitag, R., Muller, T.J. & Conradie, J. X-Ray Diffraction and DFT Calculation Elucidation of the Jahn–Teller Effect Observed in Mn(dibenzoylmethanato)3 . J Chem Crystallogr 44, 352–359 (2014). https://doi.org/10.1007/s10870-014-0522-6

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