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Rajaeian, Elahe, Taherpour, Avat (Arman). (1390). Ab initio Study of Simple Mg-Ene Reactions of Propenyl Magnesium Halides and Ethylene (Type-I Intermolecular Reaction). , 8(1), 1-10.
Elahe Rajaeian; Avat (Arman) Taherpour. "Ab initio Study of Simple Mg-Ene Reactions of Propenyl Magnesium Halides and Ethylene (Type-I Intermolecular Reaction)". , 8, 1, 1390, 1-10.
Rajaeian, Elahe, Taherpour, Avat (Arman). (1390). 'Ab initio Study of Simple Mg-Ene Reactions of Propenyl Magnesium Halides and Ethylene (Type-I Intermolecular Reaction)', , 8(1), pp. 1-10.
Rajaeian, Elahe, Taherpour, Avat (Arman). Ab initio Study of Simple Mg-Ene Reactions of Propenyl Magnesium Halides and Ethylene (Type-I Intermolecular Reaction). , 1390; 8(1): 1-10.

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

Journal of Physical & Theoretical Chemistry
مقاله 1، دوره 8، شماره 1، مرداد 2011، صفحه 1-10  XML اصل مقاله (141.56 K)
نوع مقاله: Research Paper
نویسندگان
Elahe Rajaeian* ؛ Avat (Arman) Taherpour*
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چکیده
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.
کلیدواژه‌ها
Mg-ene reaction؛ Grignard reagents؛ Organometal Molecules؛ Ab initio calculations؛ Molecular modeling
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