A computational investigation of the reactions of methylene, chlorocarbene, and dichlorocarbene with cyclopropane |
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Authors: | Sevin Fatma McKee Michael L Shevlin Philip B |
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Affiliation: | Department of Chemistry, Hacettepe University, Ankara, Turkey. |
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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. |
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