Abstrait

DFT study on themechanismof hetero diels alder reaction of â,ã-unsaturated á-ketoesters and 2,3-dihydrofurane

MinaHaghdadi,Adelle Farhangh, FatemehAbdolahzade,HassanGhasemnejad Bosra

The reaction mechanism of hetero Diels-Alder reaction of 2, 3 -dihydro furan and , ä-unsaturated -ketoesters have been studied using B3LYP method at cc-pVDZ level of theory. The four possible reaction transition states were located with the ortho and meta regio- and endo and exo stereoselectivity. Geometry and NBO analysis indicated that the hetero Diels -Alder reactions take place along a concerted mechanism with a polar character