Operando Infrared Spectroscopy Study of Iron-Catalyzed Hydromagnesiation of Styrene: Explanation of Nonlinear Catalyst and Inhibitory Substrate Dependencies

A mechanistic study of iron-catalyzed hydromagnesiation of styrene using operando infrared spectroscopy is reported. Kinetic investigation by both initial and observed rate measurements indicates complex concentration dependencies on the iron catalyst as well as sacrificial Grignard reagent and styrene. Numerical analysis using COmplex PAthway Simulator (COPASI) led to the identification of a 12 step mechanism that accurately reproduces experimental timecourse data over a wide variety of reaction conditions. Predictions using the hydromagnesiation mechanism reveal the origins of the observed kinetic complexity.