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Bis-periazulene: a simple Kekulé biradical with a triplet ground state

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Abstract.

B3LYP/6-31G* calculations on bis-periazulene (cyclohepta[def]-fluorene) predict a triplet ground state for this molecule. The singlet has an aromatic 14π-electron periphery but is 2 kcal/mol higher in energy. The results agree with earlier predictions by Heilbronner.

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Authors and Affiliations

  1.  Department of Chemistry and Biochemistry, University of California, Los Angeles, CA 90095-1569, USA, , , , , , US

    Maja Nendel, Bernd Goldfuss & K. N. Houk

  2.  Institut für Organische Chemie, Technische Universität Darmstadt, Petersenstrasse 22, D-64287 Darmstadt, Germany, , , , , , DE

    Klaus Hafner & Udo Grieser

Authors
  1. Maja Nendel
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  2. Bernd Goldfuss
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  3. K. N. Houk
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  4. Klaus Hafner
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  5. Udo Grieser
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Additional information

Received: 19 August 1998 / Accepted: 6 October 1998 / Published online: 23 February 1999

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Nendel, M., Goldfuss, B., Houk, K. et al. Bis-periazulene: a simple Kekulé biradical with a triplet ground state. Theor Chem Acc 102, 397–400 (1999). https://doi.org/10.1007/s002140050511

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  • DOI: https://doi.org/10.1007/s002140050511

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