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

6 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

Fingerprint

Ruthenium
Isomerization
Discrete Fourier transforms
Decomposition
Catalysts
Gibbs free energy
Hydrides
Methanol

Keywords

  • ruthenium hydride
  • methanol
  • tricyclohexylphosphane

Cite this

Young, Allan ; Vincent, Mark A ; Hillier, Ian H ; Percy, Jonathan M ; Tuttle, Tell. / Forming a ruthenium isomerisation catalyst from Grubbs II : a DFT study. In: Dalton Transactions. 2014 ; Vol. 43, No. 22. pp. 8493-8498.
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Forming a ruthenium isomerisation catalyst from Grubbs II : a DFT study. / Young, Allan; Vincent, Mark A; Hillier, Ian H; Percy, Jonathan M; Tuttle, Tell.

In: Dalton Transactions, Vol. 43, No. 22, 13.05.2014, p. 8493-8498.

Research output: Contribution to journalArticle

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T1 - Forming a ruthenium isomerisation catalyst from Grubbs II

T2 - a DFT study

AU - Young, Allan

AU - Vincent, Mark A

AU - Hillier, Ian H

AU - Percy, Jonathan M

AU - Tuttle, Tell

PY - 2014/5/13

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KW - ruthenium hydride

KW - methanol

KW - tricyclohexylphosphane

U2 - 10.1039/c4dt00464g

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JF - Dalton Transactions

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