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Pyramidalized olefins : a DFT study of the homosesquinorbornene and sesquibicyclo[2.2.2]octene nuclei
journal contributionposted on 06.12.2017, 00:00 authored by D Margetic, R Williams, Ronald WarrenerRonald Warrener
Density functional theory (B3LYPl6-31G*) was used to study a series of homosesquinorbornenes and sesquibicyclo[2.2.2loctenes. The compounds in which the two faces of the double bond are different are predicted to have a pyramidal double bond with butterfly bendings (v) ranging from 1.8 to 17.9". The degree of pyramidalization of these central double bonds is greater in the homosesquinorbornenes than in the sesquibicyclo[2.2.2loctenes.