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Conformational studies of octalene and its benzo-derivatives

✍ Scribed by Giorgio Favini; Giorgio Moro; Roberto Todeschini; Massimo Simonetta

Publisher
John Wiley and Sons
Year
1984
Tongue
English
Weight
431 KB
Volume
5
Category
Article
ISSN
0192-8651

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✦ Synopsis

Theoretical calculations by the combined empirical force-field (EFF)-extended Huckel molecular orbital (EHMO) approach confirm that octalene and benzo-lcl-octalene present a-bond fixation with a common single bond between the cyclooctatetraene and cyclooctatriene fragments, whereas the structure of dibenzo-1 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-lcl-octalene.

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