Ab initio exploration of rearrangement reactions: intramolecular hydrogen scrambling processes in acetone (Articolo in rivista)

Type
Label
  • Ab initio exploration of rearrangement reactions: intramolecular hydrogen scrambling processes in acetone (Articolo in rivista) (literal)
Anno
  • 2006-01-01T00:00:00+01:00 (literal)
Alternative label
  • Cucinotta, CS; Ruini, A; Catellani, A; Stirling, A (2006)
    Ab initio exploration of rearrangement reactions: intramolecular hydrogen scrambling processes in acetone
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Cucinotta, CS; Ruini, A; Catellani, A; Stirling, A (literal)
Pagina inizio
  • 14013 (literal)
Pagina fine
  • 14017 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 110 (literal)
Note
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • Chem Res Ctr, Budapest, Hungary; CNR, INFM, Natl Ctr Nanostruct & Biosyst Surfaces S2, Modena, Italy; Univ Modena & Reggio Emilia, Dipartimento Fis, Modena, Italy; CNR, IMEM, Parma, Italy (literal)
Titolo
  • Ab initio exploration of rearrangement reactions: intramolecular hydrogen scrambling processes in acetone (literal)
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. (literal)
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