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

Abstract

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