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

الموضوعات : Journal of Physical & Theoretical Chemistry

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

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تاريخ الإرسال : 25 الجمعة , جمادى الثانية, 1435 تاريخ التأكيد : 25 الجمعة , جمادى الثانية, 1435 تاريخ الإصدار : 22 الإثنين , شعبان, 1434

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

ملخص المقالة :

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.