Iron‐Catalyzed C−H Activation with Propargyl Acetates: Mechanistic Insights into Iron(II) by Experiment,Kinetics, Mössbauer Spectroscopy,and Computation |
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Authors: | Jiayu Mo Thomas Müller Joo C A Oliveira Serhiy Demeshko Franc Meyer Lutz Ackermann |
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Institution: | Jiayu Mo,Thomas Müller,João C. A. Oliveira,Serhiy Demeshko,Franc Meyer,Lutz Ackermann |
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Abstract: | An iron‐catalyzed C?H/N?H alkyne annulation was realized by using a customizable clickable triazole amide under exceedingly mild reaction conditions. A unifying mechanistic approach combining experiment, spectroscopy, kinetics, and computation provided strong support for facile C?H activation by a ligand‐to‐ligand hydrogen transfer (LLHT) mechanism. Combined Mössbauer spectroscopic analysis and DFT calculations were indicative of high‐spin iron(II) species as the key intermediates in the C?H activation manifold. |
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Keywords: | C− H activation density functional calculations iron Mö ssbauer spectroscopy reaction mechanisms |
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