title: A computational investigation of the reactions of methylene, chlorocarbene, and dichlorocarbene with cyclopropane.
abstract: The reactions of CH(2), CHCl, and CCl(2) with cyclopropane, 1, have been examined computationally. In all cases the lowest energy reaction between the carbene and 1 is predicted to be C-H insertion. In the reaction of CH(2) with 1, the transition state for C-C insertion leading to cyclobutane is 1.7 kcal/mol higher in enthalpy than the transition state for C-H insertion at the G3B3 level. A pathway higher in energy than C-H insertion in the reactions of CHCl and CCl(2) with 1 involves two-bond cleavages generating ethylene along with chloro and dichloroethylene, respectively.
authors.affiliation: Department of Chemistry, Hacettepe University, Ankara, Turkey.
authors.forename: Fatma
authors.initials: F
authors.lastname: Sevin
authors.forename: Michael L
authors.initials: ML
authors.lastname: McKee
authors.forename: Philip B
authors.initials: PB
authors.lastname: Shevlin