title: Computational discovery of a novel automerization process for 1-fluorocyclopropene.
abstract: [reaction: see text] Both DFT and CCSD and CCSD(T) computational methods indicate that 1-fluorocyclopropene can undergo an unprecedented "electrocyclic" automerization process involving a full 180 degrees rotation of its methylene group, without the formation of an intermediate carbene or diradical.
authors.affiliation: Department of Chemistry, University of Florida, Gainesville, Florida 32611-7200, USA. wrd@chem.ufl.edu
authors.forename: William R
authors.initials: WR
authors.lastname: Dolbier
authors.forename: G Robert
authors.initials: GR
authors.lastname: Shelton
authors.forename: Merle A
authors.initials: MA
authors.lastname: Battiste
authors.forename: John F
authors.initials: JF
authors.lastname: Stanton
authors.forename: David R
authors.initials: DR
authors.lastname: Price