Application of the theoretical model to the diels-alder reaction to evaluate the effects of electro-donors substituents

The Diels-Alder reaction of ethylene C=C with the C=C-C=CY diene is concerted. The substitution of Y by electron-donor substituents CH3, OCH3 decrease the activation energy, all in all for N (CH3)2, the structure of the transition state has localized by the model DFT/B3LYP/6-31G(d)