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

Subject Areas : Journal of Physical & Theoretical Chemistry

A. Nouri ¹ , E. Zahedi ² , F. Joneydi Jafari ³ , S. Sedaghat ⁴

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Received: 2014-04-25 Accepted : 2014-04-25 Published : 2013-07-01

Keywords: Diels–Alder reaction, Density functional theory, Regioselectivity, Global indexes, Thermodynamic study, Kinetic study,

Abstract :

In the present work, the regioselectivity for a series of DielsAlder 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.

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