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

Allan Young, Mark A Vincent, Ian H Hillier, Jonathan M Percy, Tell Tuttle

Research output: Contribution to journalArticle

7 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)8493-8498
Number of pages6
JournalDalton Transactions
Volume43
Issue number22
Early online date14 Apr 2014
DOIs
Publication statusPublished - 13 May 2014

Keywords

  • ruthenium hydride
  • methanol
  • tricyclohexylphosphane

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