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Updated: Jul 18, 2026

A Microwave-Assisted Direct Heteroarylation of Ketones Using Transition Metal Catalysis
Published on: February 16, 2020
Ab initio exploration of rearrangement reactions: intramolecular hydrogen scrambling processes in acetone
Clotilde S Cucinotta1, Alice Ruini, Alessandra Catellani
1National Center on nanoStructures and bioSystems at Surfaces (S2) of INFM-CNR, Modena, Italy.
Abstract:
The recently developed metadynamics method is applied to the intramolecular hydrogen migration reactions of acetone in the gas phase. Comparison of different sets of collective coordinates allows efficient description of the underlying free energy surface. The simulations yielded numerous reactions: the enol-oxo tautomerism, the decomposition of acetone to various products, and rearrangement reactions. On the basis of the calculated activation barriers it is concluded that the enol-oxo tautomerism is the most frequent intramolecular proton-exchange process the acetone undergoes in the gas phase.
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