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Allenes for Versatile Iron-Catalyzed C-H Activation by Weak O-Coordination: Mechanistic Insights by Kinetics, Intermediate Isolation and Computation.

The iron-catalyzed hydroarylation of allenes was accomplished by weak phenone-assistance. The C-H activation proceeded with excellent efficacy and high ortho-regioselectivity in proximity to the weakly-coordinating carbonyl group for a range of substituted phenones and allenes. Detailed mechanistic studies, including the isolation of key intermediates, the structural characterization of an iron-metallacycle and kinetic analysis, allowed the sound elucidation of a plausible catalytic working mode. This mechanistic rationale is supported by detailed computational DFT studies, which fully address multi spin state reactivity. Furthermore, in operando NMR monitoring of the catalytic reaction provided detailed insights into the mode of action of the iron-catalyzed C-H alkylation with allenes.