DFT study unveils reaction mechanism and regioselectivity in Diels–Alder reactions, suggesting new insights for synthetic applications.
DFT study of the [4 + 2] Diels–Alder reaction between 1 and 2 reveals a nucleophilic diene and electrophilic dienophile. The process follows a non-polar, one-step asynchronous mechanism favoring the ortho / endo pathway.
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Chellegui et al. (2026) studied this question.
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