Unusual KIE and dynamics effects in the Fe-catalyzed hetero-Diels-Alder reaction of unactivated aldehydes and dienes

Abstract

Recently an iron catalyst was developed to catalyze an oxa-Diels-Alder reaction, whose mechanism is unclear yet. Here the authors combine DFT and molecular dynamics simulations with experimental studies to elucidate the unusual iron effect on kinetic isotope effect and dynamics in this reaction.