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Title: Computational study of ethene hydroarylation at [Ir(κ(2)-OAc)(PMe3)Cp]+.
Authors: Davies, DL
Macgregor, SA
Poblador-Bahamonde, AI
First Published: 21-Nov-2010
Citation: DALTON TRANS, 2010, 39 (43), pp. 10520-10527
Abstract: Density functional theory calculations have been employed to model ethene hydroarylation using an [Ir(κ(2)-OAc)(PMe(3))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.
DOI Link: 10.1039/c0dt00409j
eISSN: 1477-9234
Type: Journal Article
Appears in Collections:Published Articles, Dept. of Chemistry

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