بخشی از متن مقاله A density functional theory study of the region selectivity of the Diels –Aldercyclo addition of 2 methyl- substituted diene with selected dienophiles :
سال انتشار : 2013
تعداد صفحات :13
In the present work, the regioselectivity for a series of Diels–Alder reactions (4 reactions) has beenstudied using hardness, electrophilicity and polarizability of products.Furthermore,thermodynamicand kinetic calculations have been done. In all results predicted pararegioisomer is more favorableregioisomerinthese investigated reactions.All calculations have been done at the DFT-B3LYP/6-31G(d) level of theory.