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

محورهای موضوعی : Journal of Physical & Theoretical Chemistry

Elahe Rajaeian ¹ , Avat (Arman) Taherpour ²

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تاریخ دریافت : 1394/03/10 تاریخ پذیرش : 1394/03/10 تاریخ انتشار : 1390/02/11

کلید واژه: Mg-ene reaction, Grignard reagents, Organometal Molecules, Ab initio calculations, Molecular&#x0D, &#x0D, modeling,

چکیده مقاله :

The insertion of an olefinic C=C bond into a metal-carbon bond is of potential interest as a preparativeroute to new products and as results of C-C coupling reactions to organic compounds. The allyl compoundsof Mg, react with an olefin by inversion of the allyl group via a six center transition state. These precyclicreactions 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 andkinetic data i.e. ArG, AG# and rate constants of the reactions at 298°K will be presented.