Chemometric tools for kinetic investigations of a homogeneously catalysed Sonogashira cross-coupling reaction in flow

Abstract

In chemical research automated reaction screening and analysis are getting more and more important. In this work a chemometrics-based approach for optimizing a chemical reaction and performing kinetic investigations in a continuous-flow microreactor is described. The procedure is exemplified by a Sonogashira cross-coupling reaction. A principal component analysis assisted solvent selection was performed to identify solvents with best performance for flow conditions with minimal experimental effort. Kinetic studies were performed in a continuous-flow microreactor setup under transient conditions. Multivariate curve resolution was applied as chemometrics-based (nearly) calibration free approach for developing a kinetic model. This approach was further expanded by the introduction of the re-parameterized Arrhenius equation to obtain apparent activation energies and reaction rate coefficients.