Electro-Descriptors for the Performance Prediction of Electro-Organic Synthesis.

Abstract

Electrochemical organic synthesis has attracted increasing attentions as a sustainable and versatile synthetic platform. Quantitative assessment of the electro-organic reactions, including reaction thermodynamics, electro-kinetics, and coupled chemical processes, can lead to effective analytical tool to guide their future design. Herein, we demonstrate that electrochemical parameters such as onset potential, Tafel slope, and effective voltage can be utilized as electro-descriptors for the evaluation of reaction conditions and prediction of reactivities (yields). An "electro-descriptor-diagram" is generated, where reactive and non-reactive conditions/substances show distinct boundary. Successful predictions of reaction outcomes have been demonstrated using electro-descriptor diagram, or from machine learning algorithms with experimentally-derived electro-descriptors. This method represents a promising tool for data-acquisition, reaction prediction, mechanistic investigation, and high-throughput screening for general organic electro-synthesis.