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Iron‐Catalyzed C−H Activation with Propargyl Acetates: Mechanistic Insights into Iron(II) by Experiment, Kinetics, Mössbauer Spectroscopy, and Computation

Mo, Jiayu ; Müller, Thomas ; Oliveira, João C. A. ; Demeshko, Serhiy ; Meyer, Franc ; Ackermann, Lutz

Angewandte Chemie (International ed.), 2019-09, Vol.58 (37), p.12874-12878 [Periódico revisado por pares]

Germany: Wiley Subscription Services, Inc

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Título:
Iron‐Catalyzed C−H Activation with Propargyl Acetates: Mechanistic Insights into Iron(II) by Experiment, Kinetics, Mössbauer Spectroscopy, and Computation
Autor: Mo, Jiayu ; Müller, Thomas ; Oliveira, João C. A. ; Demeshko, Serhiy ; Meyer, Franc ; Ackermann, Lutz
Assuntos: Acetates ; Acetic acid ; Activation ; Alkynes ; Chemical reactions ; Communication ; Communications ; Computation ; C−H activation ; density functional calculations ; Intermediates ; Iron ; Kinetics ; Ligands ; Mossbauer spectroscopy ; Mössbauer spectroscopy ; Reaction kinetics ; reaction mechanisms ; Spectroscopy ; Spectrum analysis ; Triazoles
É parte de: Angewandte Chemie (International ed.), 2019-09, Vol.58 (37), p.12874-12878
Notas: These authors contributed equally to this work.
Dedicated to Professor Axel Zeeck on the occasion of his 80th birthday
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Descrição: 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. All for one: A unified mechanistic approach reveals the importance of high‐spin iron(II) for facile C−H activation in expedient propargylic acetate annulations. Experimental, spectroscopic, and computational methods provide insights into the reaction mechanism and the catalytically relevant species.
Editor: Germany: Wiley Subscription Services, Inc
Idioma: Inglês

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Iron‐Catalyzed C−H Activation with Propargyl Acetates: Mechanistic Insights into Iron(II) by Experiment, Kinetics, Mössbauer Spectroscopy, and Computation

Mo, Jiayu ; Müller, Thomas ; Oliveira, João C. A. ; Demeshko, Serhiy ; Meyer, Franc ; Ackermann, Lutz

Germany: Wiley Subscription Services, Inc

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