Title of article :
A density functional theory study of the region selectivity of the Diels –Aldercyclo addition of 2 methyl- substituted diene with selected dienophiles
Author/Authors :
Nouri, A Department of Chemistry - Shahr-e-Qods Branch - Islamic Azad University, Tehran , Zahedi, E Department of Chemistry - Shahrood Branch - Islamic Azad University, Shahrood , Joneydi Jafari, F Department of Chemistry - Shahr-e-Qods Branch - Islamic Azad University, Tehran , Sedaghat, S Department of Chemistry - Shahr-e-Qods Branch - Islamic Azad University, Tehran
Abstract :
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.
Keywords :
Diels–Alder reaction , Density functional theory , Regioselectivity , Global indexes , Thermodynamic study , Kinetic study
Journal title :
Astroparticle Physics
