Despite the success of iron-based catalysts for cross-coupling, a detailed molecular level understanding of these systems has remained elusive.  In fact, at present there exists no single iron-catalyzed cross-coupling reaction for which a broadly accepted mechanism has been determined, hindering rational catalyst development. This limitation is in stark contrast to palladium chemistry, where detailed studies of active catalyst structure and mechanism have provided the foundation for the continued design and development of catalysts with novel and/or improved catalytic performance. Our long-term goal is to develop iron-catalyzed C-C cross-coupling to the level of understanding currently present for palladium, thus permitting the rational development of iron chemistry across the spectrum of desired C-C bond forming reactions. Utilizing a combination of inert atmosphere synthesis, advanced inorganic spectroscopic methods (e.g. M�ssbauer spectroscopy, electron paramagnetic resonance (EPR), variable-temperature, variable-field magnetic circular dichroism (VTVH-MCD) and density functional theory (DFT) methods, recent results from our group on iron-bisphosphine and iron salt catalysis are presented.  These studies provide critical insight into the in-situ formed iron species involved in catalytic cross-coupling reactions. 

Structure, bonding, and mechanism in iron-catalyzed cross-coupling

248th National Meeting (2014)

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