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DFT study of chromium tricarbonyl complexes of coronene and kekulene

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Abstract

A quantum chemical study of the mechanism and determination of the activation barriers of intramolecular η6,η6-inner-ring haptotropic rearrangements (IHR), consisting in moving a chromium tricarbonyl group Cr(CO)3 from one six-membered aromatic ring to another, are carried out using the density functional theory (DFT) for the respective η6-complexes of coronene I and kekulene II. The stationary states on the potential energy surface, determining the mechanism of η6,η6-IHR, have a lower hapticity, which is of interest for catalysis because of the possibility of coordinating an additional substrate and reagent around the transition metal during the rearrangement. The processes of η6,η6-IHR complexes I and II occur with similar energy barriers (ΔG≠ ≈ 20–25 kcal/mol) that are lower than the barriers (ΔG≠ ≈ 30 kcal/mol) of similar transformations previously calculated or measured for naphthalene complexes and a number of small polyaromatic hydrocarbons.

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Authors and Affiliations

  1. Department of Chemistry, Moscow State University, Moscow, 119991, Russia

    N. S. Zhulyaev, I. P. Gloriozov & Yu. F. Oprunenko

  2. Institut des Sciences Chimiques de Rennes, UMR 6226 CNRS-Université de Rennes, Rennes, F-35042, France

    J.-Y. Saillard

Authors
  1. N. S. Zhulyaev
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  2. I. P. Gloriozov
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  3. Yu. F. Oprunenko
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  4. J.-Y. Saillard
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Corresponding author

Correspondence to Yu. F. Oprunenko.

Additional information

Original Russian Text © N.S. Zhulyaev, I.P. Gloriozov, Yu.F. Oprunenko, J.-Y. Saillard, 2017, published in Vestnik Moskovskogo Universiteta, Seriya 2: Khimiya, 2017, No. 5, pp. 211–222.

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Zhulyaev, N.S., Gloriozov, I.P., Oprunenko, Y.F. et al. DFT study of chromium tricarbonyl complexes of coronene and kekulene. Moscow Univ. Chem. Bull. 72, 201–211 (2017). https://doi.org/10.3103/S0027131417050091

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  • DOI: https://doi.org/10.3103/S0027131417050091

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