title: The rearrangement of fluorenylideneallene oxide. A DFT study.
abstract: [reaction: see text] Density functional calculations indicate that the rearrangement of fluorenyl allene oxide to the spiro fluorenyl cyclopropanone proceeds through the reactive intermediate fluorenyl oxyallyl. The calculated energetics of this conversion are in agreement with that observed experimentally. The spiro fluorenyl cyclopropanone was calculated to have a low activation energy for its conversion to fluorene and carbon monoxide.
authors.affiliation: Department of Chemistry, Vanderbilt University, Nashville, Tennessee 37235, USA. hessba@ctrvax.vanderbilt.edu
authors.forename: B Andes
authors.initials: BA
authors.lastname: Hess
mesh_terms: D000466:Alkadienes / Q000737:chemistry*; D055598:Chemical Phenomena; D002627:Chemistry, Physical; D005449:Fluorenes / Q000737:chemistry*; D007202:Indicators and Reagents; D007536:Isomerism; D015394:Molecular Structure
chemical_list: D000466:Alkadienes; D005449:Fluorenes; D007202:Indicators and Reagents; C446679:fluorenylideneallene oxide