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

Young, Allan and Vincent, Mark A and Hillier, Ian H and Percy, Jonathan M and Tuttle, Tell (2014) Forming a ruthenium isomerisation catalyst from Grubbs II : a DFT study. Dalton Transactions, 43 (22). pp. 8493-8498. ISSN 1477-9234

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Abstract

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