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|Title:||Computational study of ethene hydroarylation at [Ir(κ(2)-OAc)(PMe3)Cp]+.|
|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.|
|Appears in Collections:||Published Articles, Dept. of Chemistry|
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