Computational studies on C-H activation reactions at Iridum, Rhodium and Ruthenium
Density Functional Theory (DFT) calculations have been carried out to study the factors that affect the cyclometallation reactions of the model system [Ir(-Cp)(dmba−H)(2- RCO2)]+ (R= CH3, CF3, CCl3, OH and Ph), as well as the triflate analogue. The limiting step is, in all cases, the dissociation...
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Heriot-Watt University
2009
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| Online Access: | http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.527039 |