title: Forming a ruthenium isomerisation catalyst from Grubbs II: a DFT study.
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.
authors.affiliation: WestCHEM Department of Pure & Applied Chemistry, University of Strathclyde, 295 Cathedral Street, Glasgow, G1 1XL, UK. jonathan.percy@strath.ac.uk tell.tuttle@strath.ac.uk.
authors.forename: Allan
authors.initials: A
authors.lastname: Young
authors.forename: Mark A
authors.initials: MA
authors.lastname: Vincent
authors.forename: Ian H
authors.initials: IH
authors.lastname: Hillier
authors.forename: Jonathan M
authors.initials: JM
authors.lastname: Percy
authors.forename: Tell
authors.initials: T
authors.lastname: Tuttle