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Open Access research with a European policy impact...

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EPRC is a leading institute in Europe for comparative research on public policy, with a particular focus on regional development policies. Spanning 30 European countries, EPRC research programmes have a strong emphasis on applied research and knowledge exchange, including the provision of policy advice to EU institutions and national and sub-national government authorities throughout Europe.

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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.