Abstract
The mechanisms for the formation of a cationic methylene complex [(PONOP)Ir(CH2)]+ (PONOP = 2,6-bis(di-tert-butylphosphinito)pyridine) via α-hydride abstraction from a neutral methyl complex [(PONOP)Ir(CH3)] and its reactivity with ethyl diazoacetate, a Lewis base (PMe3) and dihydrogen have been studied computationally with the aid of density functional theory (DFT). The calculation results show that the η2-alkene complex can be formed via a direct C–C coupling reaction involving the methylene ligand and ethyl diazoacetate. A ylide compound is given for the reaction of this cationic methylene complex with PMe3. In addition, hydrogenolysis of the IrCH2 moiety of this cationic methylene complex results in a hydride iridium complex. Our calculations could provide new insights into the reactivity of methylene complexes.
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