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.
Rajaeian, E., & Taherpour, A. (. (2011). Ab initio Study of Simple Mg-Ene Reactions of Propenyl Magnesium Halides and Ethylene (Type-I Intermolecular Reaction). Journal of Physical & Theoretical Chemistry, 8(1), 1-10.
MLA
Elahe Rajaeian; Avat (Arman) Taherpour. "Ab initio Study of Simple Mg-Ene Reactions of Propenyl Magnesium Halides and Ethylene (Type-I Intermolecular Reaction)". Journal of Physical & Theoretical Chemistry, 8, 1, 2011, 1-10.
HARVARD
Rajaeian, E., Taherpour, A. (. (2011). 'Ab initio Study of Simple Mg-Ene Reactions of Propenyl Magnesium Halides and Ethylene (Type-I Intermolecular Reaction)', Journal of Physical & Theoretical Chemistry, 8(1), pp. 1-10.
VANCOUVER
Rajaeian, E., Taherpour, A. (. Ab initio Study of Simple Mg-Ene Reactions of Propenyl Magnesium Halides and Ethylene (Type-I Intermolecular Reaction). Journal of Physical & Theoretical Chemistry, 2011; 8(1): 1-10.
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