Molecular Structure of Bicyclo[4.2.2]decapentaene

摘要

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 (フ = 26∑(MMP2), 37∑ (AM1)), the bond lengths show no severe alternation.