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Ab initio calculations on theo-benzyne—Ar ando-benzyne—CO complexes

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Summary

Van der Waals complexes ofo-benzyne with carbon monoxide and with argon have been studiedab initio. In both cases “sandwich” structures were found to be more stable than planar structures. From the order of stability of the planar structures it was concluded that the classical description of the distorted triple bond ino-benzyne is not fully valid, and it is believed that one must also consider the biradical character of the triple bond ino-benzyne.

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Authors and Affiliations

  1. J. Heyrovský Institute of Physical Chemistry, Academy of Sciences of the Czech Republic, 182 23, Prague 8, Czech Republic

    Pavel Hobza & Rudolf Zahradnik

  2. Department of Chemistry, Vanderbilt University, 37235, Nashville, TN, USA

    B. Andes Hess Jr.

  3. Department of Chemistry, University of California, 92717, Irvine, CA, USA

    Juliusz G. Radziszewski

Authors
  1. Pavel Hobza
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  2. Rudolf Zahradnik
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  3. B. Andes Hess Jr.
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  4. Juliusz G. Radziszewski
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Dedicated to Prof. Dr. Werner Kutzelnigg on the occasion of his 60th birthday

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Hobza, P., Zahradnik, R., Hess, B.A. et al. Ab initio calculations on theo-benzyne—Ar ando-benzyne—CO complexes. Theoret. Chim. Acta 88, 233–241 (1994). https://doi.org/10.1007/BF01113616

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  • DOI: https://doi.org/10.1007/BF01113616

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