Ab initio Study of Simple Mg-Ene Reactions of Propenyl Magnesium Halides and Ethylene (Type-I Intermolecular Reaction)

The insertion of an olefinic C=C bond into a metal-carbon bond is of potential interest as a preparative route to new products and as results of C-C coupling reactions to organic compounds. The allyl compounds of Mg, react with an olefin by inversion of the allyl group via a six center transition state. These precyclic reactions may be one of the most important classes of organic reactions. The reactions of C3H5MgX (X=F, Cl, Br, I) with ethylene will be discussed in light of computational studies using ab initio methods (RHF/6- 31G*HRBF/6-31G* level). The investigation of the structural properties, theoretical thermodynamic and kinetic data i.e. ArG, AG# and rate constants of the reactions at 298°K will be presented.