A density functional theory study of the region selectivity of the Diels –Aldercyclo addition of 2 methyl- substituted diene with selected dienophiles

Document Type : Research Paper




In the present work, the regioselectivity for a series of Diels–Alder reactions (4 reactions) has been
studied using hardness, electrophilicity and polarizability of products.Furthermore,thermodynamic
and kinetic calculations have been done. In all results predicted pararegioisomer is more favorable
regioisomerinthese investigated reactions.All calculations have been done at the DFT-B3LYP/6-31G
(d) level of theory.