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A stepwise mechanism for the uncatalyzed Michael addition of acetylacetone (AcAc) to methyl vinyl ketone (MVK) has been studied by ab initio calculations at the MP2/6‐31+G (d, p)// B3LYP/6‐31+G (d, p) level of theory. This stepwise mechanism is initiated by a Diels–Alder‐type attack of MVK on the double bond of the cis‐enol of AcAc followed by cleavage of the cycloadduct and proton transfer leading...
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