Impact of Lewis acids on Diels-Alder reaction reactivity: a conceptual density functional theory study.


Density functional theory (DFT) and conceptual/chemical DFT studies are carried out in this work for the normal electron demand Diels-Alder reaction between isoprene and acrolein to compare chemical reactivity and regioselectivity of the reactants in the absence and presence of Lewis acid (LA) catalysts. A cyclic coplanar structure of acrolein-LA complex… (More)
DOI: 10.1021/jp805410c


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