STUDENT: Adriana Luz Modesto

PROJECT ADVISOR: Dr. Jiyoung Jung

ABSTRACT:

Diels-Alder reaction is a common method used to synthesize six membered rings. Diels-Alder reactions have many potential applications, including pharmaceutics. As a result, many important drugs are manufactured through Diels-Alder reactions. The reactions are a thermal cycloaddition that occurs between a 1,3-diene that consists of 4ᴨ electrons and an alkene called a dienophile with 2ᴨ electrons to form a six-membered ring. Sometime understanding the cycloaddition of some complex molecules such as polycyclic aromatic hydrocarbons (PAHs) and asymmetric compounds is quite challenge for undergraduate chemistry class. Therefore, computational calculations were utilized to visualize the interactions between the molecular orbitals for reactants and predict the heat of formation energy for the reactions. Furthermore, the use of free software such as WebMO help us find the reactive sites between the dienes and dienophiles, and predict the products by analyzing interactions between the highest occupied molecular orbitals (HOMO) and lowest unoccupied molecular orbitals (LUMO) interactions. Exposure to computational chemistry facilitates understanding the Diels-Alder reaction before hands-on experiments in the lab.