Quantenchemische Berechnungen zur Addition von CH3-XFX (X = 0,?,3) an Ethen. I. Semiempirische Untersuchungen mit der AM1-Methode

Abstract

Quantum Chemical Calculations on the Addition of CH3–XFX (X = 0,…,3) to Ethene. I. Semiempirical Investigations by Means of the AM1 Method AM1 calculations are reported for the homolytical addition of CH3–XFX (X = 0,…,3) to ethene. The structures of the reactants, the products and the transition states, as well as the reaction enthalpies are described reasonably. The calculated activation barriers are significantly different from the experimental activation energies, probably because the parametrisation is not well suited for the energetics of radical species, especially radical transition states. MNDO gives similar results, MINDO/3 fails completely.