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Issue 22, 2014
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Forming a ruthenium isomerisation catalyst from Grubbs II: a DFT study

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Abstract

A DFT investigation into the mechanism for the decomposition of Grubbs 2nd generation pre-catalyst (2) in the presence of methanol, is presented. Gibbs free energy profiles for decomposition of the pre-catalyst (2) via two possible mechanisms were computed. We predict that decomposition following tricyclohexylphosphane dissociation is most favoured compared to direct decomposition of the pre-catalyst (2). However, depending on the reaction conditions, an on-pathway mechanism may be competitive with ruthenium hydride formation.

Graphical abstract: Forming a ruthenium isomerisation catalyst from Grubbs II: a DFT study

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Publication details

The article was received on 13 Feb 2014, accepted on 14 Apr 2014 and first published on 14 Apr 2014


Article type: Paper
DOI: 10.1039/C4DT00464G
Citation: Dalton Trans., 2014,43, 8493-8498
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    Forming a ruthenium isomerisation catalyst from Grubbs II: a DFT study

    A. Young, M. A. Vincent, I. H. Hillier, J. M. Percy and T. Tuttle, Dalton Trans., 2014, 43, 8493
    DOI: 10.1039/C4DT00464G

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