Transition metal-ligand complexes can induce a variety of C-H activation and functionalization mechanisms. Most commonly considered mechanisms are either a two-step oxidative addition/reductive elimination sequence or a one-step concerted metathesis process. This talk will discuss density-functional direct dynamics calculations using our DynSuite program interfaced with Gaussian. These calculations reveal a blurry dynamic zone between these two- and one-step C-H activation and functionalization mechanisms for reactions between cationic iridium phosphine complexes and alkanes or arenes.

Direct dynamics reveals a blurred line between C-H activation and functionalization mechanistic steps

256th National Meeting (2018)

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