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

David L. Davies, Stuart A. MacGregor, Amalia I. Poblador-Bahamonde

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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 Ir-vinyl 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.

Original languageEnglish
Pages (from-to)10520-10527
Number of pages8
JournalDalton Transactions
Issue number43
Publication statusPublished - 21 Nov 2010


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