Bulletin of the Korean Chemical Society

Korean Chemical Society (대한화학회)
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Molecular Structure of Bicyclo[4.2.2]decapentaene

  • Lee Oh Seuk (Department of Knowledge-Based Information Engineering, Toyohashi University of Technology) ;
  • Lee Yi Hwa (Department of Chemistry, Andong National University) ;
  • Eiji Osawa (Department of Knowledge-Based Information Engineering, Toyohashi University of Technology)
  • Published : 1992.04.20
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Abstract

Extensive search over the energy surface of bicyclo[4.2.2]decapentaene with MMP2 molecular mechanics method and AM1 semiempirical MO method revealed only one, deep energy minimum structure, which corresponds to 1. The alternative structure 2 could not be identified as a stationary point. Although the deviation of benzenoid ring from planarity is large in the energy minimum structure (${\phi} = 26^{\circ}$(MMP2), $37^{circ}$ (AM1)), the bond lengths show no severe alternation.

Keywords

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Cited by

  1. ChemInform Abstract: Molecular Structure of Bicyclo(4.2.2)decapentaene vol.23, pp.35, 1992, https://doi.org/10.1002/chin.199235044