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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 13, Number 2
BKCSDE 13(2)
February 20, 1992 

Molecular Structure of Bicyclo[4.2.2]decapentaene
Oh Seuk Lee*, Yi Hwa Lee, Eiji Osawa
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 (Φ = 26°(MMP2), 37° (AM1)), the bond lengths show no severe alternation.
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