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

Area of Science:

• Organic Chemistry
• Chemical Engineering
• Process Chemistry

Background:

• Aziridines are valuable heterocyclic compounds with diverse applications.
• C(sp3)-H activation offers a direct route for C-N bond formation, simplifying synthetic pathways.
• Flow chemistry provides enhanced control and efficiency for chemical reactions.

Purpose of the Study:

• To demonstrate and compare two distinct methodologies for developing a process model in flow chemistry.
• To evaluate the experimental efficiency of model-based design of experiments (MBDoE) and self-optimisation approaches.
• To identify the optimal strategy for achieving specific process objectives like cost and yield.

Main Methods:

• Utilised a recently described C(sp3)-H activation reaction for aziridine synthesis as a model system.
• Implemented and compared model-based design of experiments (MBDoE) for process modelling.
• Applied self-optimisation techniques to guide the experimental workflow in flow.

Main Results:

• The self-optimisation approach required significantly fewer experiments to achieve target cost and product yield.
• The MBDoE approach facilitated the rapid development and generation of a comprehensive process model.
• Both methods demonstrated the feasibility of applying advanced optimisation strategies in flow chemistry.

Conclusions:

• Self-optimisation is a highly efficient method for achieving specific process goals in terms of experimental effort and resource utilisation.
• MBDoE is effective for rapid process model generation, providing valuable insights into reaction parameters.
• The choice between MBDoE and self-optimisation depends on the primary objective: rapid modelling versus efficient goal achievement.