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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 to transition state calculations, which lead to better understanding the reactivity of an organic synthesis work. The Diels-Alder (DA) reaction of cyclopentadiene 1 and N-phenylmaleimide 2 has been studied at the MP2/6-311++G(d,p) level of theory. This DA reactiondoi:10.9734/ajacr/2021/v9i330214 fatcat:ypzuv2jdrzdvvmruk42n6zyi2q