Iron-Catalyzed C-H Activation with Propargyl Acetates: Mechanistic Insights into Iron(II) by Experiment, Kinetics, Mossbauer Spectroscopy, and Computation.

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.

SUBMITTER: Mo J 

PROVIDER: S-EPMC7187192 | biostudies-literature | 2019 Sep

REPOSITORIES: biostudies-literature