Electro-descriptors for the performance prediction of electro-organic synthesis.

Electrochemical organic synthesis has attracted increasing attentions from both scientific and industrial communities as a sustainable and versatile synthetic platform. Quantitative assessment of the electro-organic reactions, including reaction thermodynamics, interfacial kinetics and coupled chemical processes, highlights the uniqueness of electro-synthesis and can lead to the development of analytical tool to guide their future design. Here we study the thermodynamics, electro-kinetics and performance (yield) of electro-organic reactions with different mechanisms, and conclude that electrochemical parameters such as onset potential, Tafel slope, and effective voltage can be utilized as multi electro-descriptors for the evaluation of reaction conditions and the prediction of corresponding reactivities (reaction yields). An "electro-descriptor-diagram" is generated, where reactive and non-reactive conditions/substances show distinct boundary. Successful predictions for reaction outcomes have been demonstrated using electro-descriptor diagram, or from Machine Learning (ML) algorithms with experimentally-derived electro-descriptors. This method represents a promising tool for the data-acquisition, mechanistic clarification, reaction prediction, and high-throughput screening of feasible substance and optimal conditions (solvents, electrolytes, additives and electrode materials) for general organic electro-synthesis.