Abstract
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 language | English |
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Pages (from-to) | 10520-10527 |
Number of pages | 8 |
Journal | Dalton Transactions |
Volume | 39 |
Issue number | 43 |
DOIs | |
Publication status | Published - 21 Nov 2010 |