Enantioselective organocatalytic diels-Alder reactions: A density functional theory and kinetic isotope effects study


The mechanism and enantioselectivity of the organocatalytic Diels-Alder reaction were computationally investigated by density functional theory at the B3LYP/6-31G(d) level of theory. The uncatalyzed Diels-Alder reaction was also studied to explore the effect of the organocatalyst on this reaction in terms of energetics, selectivity, and mechanism. The… (More)
DOI: 10.1002/jcc.21763