Towards a greener electrosynthesis: pairing machine learning and 3D printing for rapid optimisation of anodic trifluoromethylation

09 October 2023, Version 1


Applying electro-organic synthesis in flow configuration can potentially reduce the pharmaceutical industry's carbon footprint and simplify the reaction scale-up. However, the optimisation of such reactions has remained challenging and resource consuming due to the convoluted interplay between the various input experimental parameters. Herein, we demonstrate the advantage of integrating a machine learning (ML) algorithm within an automated flow microreactor setup to assist in the optimisation of anodic trifluoromethylation. The ML algorithm is able to optimise six reaction parameters concurrently and increase the reaction yield of anodic trifluoromethylation by >270% within two iterations. Further, we discovered that electrode passivation and even higher reaction yields could be achieved by integrating 3D-printed metal electrodes into the microreactor. By coupling multiple analytical tools such as AC voltammetry, kinetic modelling, and gas chromatography, we gained holistic insights into the trifluoromethylation reaction mechanism, including potential sources of Faradaic efficiency and reactant losses. More importantly, we confirmed the multiple electrochemical and non-electrochemical steps involved in this reaction. Our findings highlight the potential of synergistically combining ML-assisted flow systems with advanced analytical tools to rapidly optimise complex electrosynthetic reaction sustainably.


3D printing
Bayesian Optimisation
Machine Learning
Kinetic Modelling
Anodic Trifluoromethylation
Electro-organic synthesis

Supplementary materials

The supplemental information
The SI contains descriptions of the materials and methods that have been utilised in this study, including the chemicals and ML algorithms.


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