Self-optimisation and model-based design of experiments for developing a C–H activation flow process

Abstract

A recently described C(sp3)–H activation reaction to synthesise aziridines was used as a model reaction to demonstrate the methodology of developing a process model using model-based design of experiments (MBDoE) and self-optimisation approaches in flow. The two approaches are compared in terms of experimental efficiency. The self-optimisation approach required the least number of experiments to reach the specified objectives of cost and product yield, whereas the MBDoE approach enabled a rapid generation of a process model.

Keywords

• automated reaction system
• C–H activation
• design of experiments
• flow chemistry
• process modelling
• self-optimisation