title: Pyramidalized olefins: a DFT study of the homosesquinorbornene and sesquibicyclo[2.2.2]octene nuclei.
abstract: 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 (psi) ranging from 1.8 to 17.9 degrees. The degree of pyramidalization of these central double bonds is greater in the homosesquinorbornenes than in the sesquibicyclo[2.2.2]octenes.
authors: Laboratory for Physical-organic Chemistry, Department of Organic Chemistry and Biochemistry, Rudjer Bosković Institute, 10001 Zagreb, Croatia. margetid@emma.irb.hr
authors: Davor
authors: D
authors: Margtić
authors: Richard Vaughan
authors: RV
authors: Williams
authors: Ronald N
authors: RN
authors: Warrener