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

Nelson, David J. and Carboni, Davide and Ashworth, Ian W. and Percy, Jonathan M. (2011) Toward a simulation approach for alkene ring-closing metathesis : scope and limitations of a model for RCM. Journal of Organic Chemistry, 76 (20). pp. 8386-8393. ISSN 0022-3263

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    Abstract

    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.

    ORCID iDs

    Nelson, David J. ORCID logoORCID: https://orcid.org/0000-0002-9461-5182, Carboni, Davide, Ashworth, Ian W. and Percy, Jonathan M. ORCID logoORCID: https://orcid.org/0000-0001-8636-2704;
    • Item type:Article
      ID code:35055
      Dates:
      Date
      Event
      2011
      Published
      14 September 2011
      Published Online
      Keywords:alkene ring-closing metathesis , metathesis , alkene rings, substrates, Chemistry, Organic Chemistry
      Subjects:Science > Chemistry
      Department:Faculty of Science > Pure and Applied Chemistry
      Depositing user: Pure Administrator
      Date deposited:24 Oct 2011 12:47
      Last modified:23 Sep 2021 04:06
      Related URLs:
      URI:https://strathprints.strath.ac.uk/id/eprint/35055
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