Study of Diels-Alder Reactions between Furan and Diene Using Density Functional Theory

Abstract

The Diels-Alder reaction of furan with substituted diene has been studied using density functional theory (DFT). The effect of substitution on the orbital energies of both the reactants involved in the reaction has been investigated. The mechanism of the reaction has been elucidated using molecular orbital theory, and the effect of substitution on the reaction energy has also been studied.