TY  - JOUR
T1  - Theoretical Study of Ene-Reaction of Allylic Grignard Reagents
AU - Rajaeian, Elahe AU - Taherpour, Avat Arman 
JO  - Asian Journal of Information Technology
VL  - 13
IS  - 7
SP  - 363
EP  - 367
PY  - 2014
DA  - 2001/08/19
SN  - 1682-3915
DO  - ajit.2014.363.367
UR  - https://makhillpublications.co/view-article.php?doi=ajit.2014.363.367
KW  - Mg-ene reaction
KW  -Grignard reagents
KW  -organometal molecule
KW  -ab initio calculations
KW  -molecular modeling
AB  - 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 propenyl magnesium halides with ethylene were studied using <I>ab initio</I> 
  calculations. The methods used for calculations are RHF, B3LYP and MP2 with 
  6-31G* basis set. Researchers have investigated the structural properties, theoretical 
  thermodynamic and kinetic data, i.e., rate constants of the reactions.
ER  -