title: Ab initio analysis of pentadienyllithium, pentadienylsodium, and the pentadienyl ions
abstract: Ab initio calculations were used to determine the equilibrium geometries and rotational barriers of the pentadienyl cation, anion, and metalated pentadienes. Pentadienyllithium and pentadienylsodium are most stable in a U-shaped structure. This geometry is a higher energy local minimum for the pentadienyl anion and is not a stationary point for the pentadienyl cation. The atomic and group charges were analyzed by natural population analysis and were determined for each of the conformations studied.
authors.affiliation: Department of Chemistry, University of California, Berkeley, California 94720-1460, USA.
authors.initials: LM
authors.lastname: Pratt
authors.initials: A
authors.lastname: Streitwieser