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Issue 43, 2010
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Computational study of ethene hydroarylation at [Ir(κ2-OAc)(PMe3)Cp]+

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Density functional theory calculations have been employed to model ethene hydroarylation using an [Ir(κ2-OAc)(PMe3)Cp]+ catalyst, 1. The reaction proceeds via: (i) an acetate-assisted C–H activation of benzene via an AMLA-6 transition state; (ii) rate-limiting insertion of ethene into the Ir–Ph bond; and (iii) protonolysis of the β-phenylethyl species by HOAc. A range of competing processes are assessed, the most important of which are the C–H activation of ethene at 1 and trapping of the β-phenylethyl intermediate with ethene. The former process gives rise to Irvinyl species which can then access further ethene insertion to give stable allyl by-products. A comparison with other ethene hydroarylation catalysts reported in the literature is presented.

Graphical abstract: Computational study of ethene hydroarylation at [Ir(κ2-OAc)(PMe3)Cp]+

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Publication details

The article was received on 03 May 2010, accepted on 17 Jun 2010 and first published on 07 Oct 2010

Article type: Paper
DOI: 10.1039/C0DT00409J
Citation: Dalton Trans., 2010,39, 10520-10527

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    Computational study of ethene hydroarylation at [Ir(κ2-OAc)(PMe3)Cp]+

    D. L. Davies, S. A. Macgregor and A. I. Poblador-Bahamonde, Dalton Trans., 2010, 39, 10520
    DOI: 10.1039/C0DT00409J

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