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Pyramidalized Olefins: A DFT Study of the Homosesquinorbornene and Sesquibicyclo[2.2.2]octene Nuclei

Density functional theory (B3LYP/6-31G*) was used to study a series of homosesquinorbornenes and sesquibicyclo[2.2.2]octenes. The compounds in which the two faces of the double bond are different are predicted to have a pyramidal double bond with butterfly bendings ranging from 1.8 to 17.9 degs. The degree of pyramidalization of these central double bonds is greater in the homosesquinorbornenes than in the sesquibicyclo[2.2.2]octenes.

olefin pyramidalyzation; DFT calculations; sesquinorbornenes

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