Abstract
A possible mechanism for the unprecedented one-metal reduction of diazobenzene by the [W(OC6HPh3-η6-C6H5)(OAr)(PMe2Ph)] (OAr = 2,3,5,6-tetraphenyloxide) complex was characterized by hybrid Becke3LYP DFT calculations on the model system [W(OH)2(C6H6)(Ph3)]+ N2H2. The model reaction is shown to be strongly exothermic, and takes place via a multistep process with moderate activation energy barriers. We discuss how this specific set of ancillary ligands permits the reaction to occur on a one-metal system in place of the more usual two-metal systems.
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