Computational studies have made an important contribution to understanding the mechanisms of C-H bond activation by transition metal systems. In this Hot Article David Davies and Stuart A. Macgregor from the University of Leicester and Amalia Poblador-Bahamonde from Heriot-Watt University have used density functional theory calculations to define the energetics of ethene hydroarylation with a [Ir(κ2-OAc)(PMe3)Cp]+ catalyst and to assess possible competing side reactions.
![Computational study of ethene hydroarylation at [Ir(κ2-OAc)(PMe3)Cp]+](https://blogs.rsc.org/dt/files/2010/10/DT-1.jpg "DT-1")
Computational study of ethene hydroarylation at [Ir(κ2-OAc)(PMe3)Cp]+
David L. Davies, Stuart A. Macgregor and Amalia I. Poblador-Bahamonde
Dalton Trans., 2010, Advance Article
DOI: 10.1039/C0DT00409J, Paper
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