Toward a simulation approach for alkene ring-closing metathesis: scope and limitations of a model for RCM

David J. Nelson, Davide Carboni, Ian W. Ashworth, Jonathan M. Percy

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A published model for revealing solvent effects on the ring-closing metathesis (RCM) reaction of di-Et diallylmalonate 7 has been evaluated over a wider range of conditions, to assess its suitability for new applications. Unfortunately, the model is too flexible and the published rate consts. do not agree with exptl. studies in the literature. However, by fixing the values of important rate consts. and restricting the concn. ranges studied, useful conclusions can be drawn about the relative rates of RCM of different substrates, precatalyst concn. can be simulated accurately and the effect of precatalyst loading can be anticipated. Progress has also been made toward applying the model to precatalyst evaluation, but further modifications to the model are necessary to achieve much broader aims.
Original languageEnglish
Pages (from-to)8386-8393
Number of pages8
JournalJournal of Organic Chemistry
Issue number20
Early online date14 Sep 2011
Publication statusPublished - 2011



  • alkene ring-closing metathesis
  • metathesis
  • alkene rings
  • substrates

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