title: Enediyne dimerization vs Bergman cyclization.
abstract: High-level quantum chemical calculations reveal that the dimerization of enediynes to 1,3-butadiene-1,4-diyl diradicals is energetically more favored than the corresponding Bergman cyclization of enediynes. Moreover, the activation barrier of both reactions can be drastically reduced by the introduction of electron-withdrawing substituents like fluoro groups at the reacting carbon centers of the triple bonds.
authors.affiliation: †Institut für Organische Chemie, Universität Duisburg-Essen, Universitätsstrasse 7, D-45117 Essen, Germany.
authors.forename: Gebhard
authors.initials: G
authors.lastname: Haberhauer
authors.affiliation: ‡Organisch-Chemisches Institut, Universität Heidelberg, Im Neuenheimer Feld 270, D-69120 Heidelberg, Germany.
authors.forename: Rolf
authors.initials: R
authors.lastname: Gleiter
authors.affiliation: †Institut für Organische Chemie, Universität Duisburg-Essen, Universitätsstrasse 7, D-45117 Essen, Germany.
authors.forename: Sven
authors.initials: S
authors.lastname: Fabig