Abstract
Detailed density functional theory calculations definitively rationalize the preference for the endo cycloadduct (also known as endo rule) in text-book thermal Diels-Alder reactions involving maleic anhydride and cyclopentadiene or butadiene. This selectivity is mainly caused by an unfavorable steric arrangement in the transition-state region of the exo pathway which translates into a more destabilizing activation strain. In contrast with the widely accepted, orbital-interaction-based explanation for the endo rule, it is found that neither the orbital interactions nor the total interaction between the deformed reactants contributes to the endo selectivity.
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