Ab initio Study of Diels-Alder Reaction between Cyclic Dienes and Olefin

Theoretical modeling of organic synthesis is a powerful tool and leads to further insight into chemical systems. Computational chemistry allows obtaining the potential energy surface that experimentally cannot be observed, in addition transition state calculations, which lead better understanding reactivity an work. The Diels-Alder (DA) reaction cyclopentadiene 1 N-phenylmaleimide 2 has been studied at MP2/6-311++G(d,p) level theory. This DA occurs through one-step mechanism. It was expected this undergoes two regio-isomeric paths passing different states form products 3 4. are irreversible due exothermic character -41.24 -41.73 kcal.mol-1. exergonic with reactions Gibbs free energies between -27.26 -27.74 kcal⋅mol−1. Analysis CDFT indices predict global electronic flux from strong nucleophilic electrophilic 2.