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.

    Author(s):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
    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:02 Dec 2019 10:01
    Related URLs:
    URI:https://strathprints.strath.ac.uk/id/eprint/35055
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