Investigation of Reaction Kinetics of the Selective Hydrogenation of a Terminal Alkyne under Industrially Relevant Conditions with Benchtop NMR Spectroscopy

This preprint presents an automated, efficient method for characterizing heterogeneously catalyzed hydrogenations in a kinetic lab setting using benchtop NMR as a non-invasive analytical tool. Focusing on the hydrogenation of 2-methyl-3-butyn-2-ol (MBY) to 2-methyl-3-buten-2-ol (MBE) in a batch reactor up to 80 °C and 10 bar, it quantifies main components and side products via quantum mechanical Bayesian qNMR analysis. Real-time monitoring enables kinetic parameter derivation and process optimization despite limited spectral resolution.