Abstract
AbstractTheoretical calculations by the combined empirical force‐field (EFF)‐extended Hückel molecular orbital (EHMO) approach confirm that octalene and benzo‐|c|‐octalene present π‐bond fixation with a common single bond between the cyclooctatetraene and cyclooctatriene fragments, whereas the structure of dibenzo‐|c, j|‐octalene is characterized by a central double bond. The dynamic behavior of these compounds is discussed and the interconversion energy barriers are calculated; the inversion of the cyclooctatriene ring is faster than that of the cyclooctatetraene ring in octalene, but it is slower in benzo‐|c|‐octalene.
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