Ab initio exploration of rearrangement reactions: Intramolecular hydrogen scrambling processes in acetone

Clotilde S. Cucinotta, Alice Ruini, Alessandra Catellani, András Stirling

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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.

Original languageEnglish
Pages (from-to)14013-14017
Number of pages5
JournalJournal of Physical Chemistry A
Volume110
Issue number51
DOIs
Publication statusPublished - Dec 28 2006

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ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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