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The aim is to investigate the mechanisms behind Diels−Alder and hetero-Diels−Alder reaction selectivity.

April 11, 2026ACS Catalysis

Intramolecular, Intermolecular, and Pd-Catalyzed Diels−Alder versus Hetero-Diels−Alder Reactions: Exploring Bifurcations and Entropic Intermediates

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The aim is to investigate the mechanisms behind Diels−Alder and hetero-Diels−Alder reaction selectivity.
Conducted quasi-classical direct dynamics simulations
Utilized density functional theory for analysis
Explored intramolecular, intermolecular, and Pd-catalyzed cycloaddition reactions
Analyzed trajectories to assess post-transition state behavior
Confirmed multiple products arise from a single transition state
Identified a zwitterionic entropic intermediate in palladium-catalyzed reactions
Demonstrated pathway trifurcation affecting product formation
Observed a previously unreported spiro-HDA product

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This research uncovers reaction selectivity in Diels−Alder and Hetero-Diels−Alder reactions, implying new mechanistic insights.

Saha et al. (2026) studied this question.

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