Bayesian optimization assisted screening conditions for visible light-induced hydroxy-perfluoroalkylation

Abstract

The reaction conditions for the visible light-induced hydroxy-perfluoroalkylation of olefins were explored using Bayesian optimization (BO). This is the first application of BO to the photoreaction synthesis of fluorinated compounds. Five parameters, including light irradiation intensity, were simultaneously examined, thereby enabling the investigation of the reaction conditions using minimal experimentation. The key parameters were identified by calculating the correlation coefficients for each parameter. Furthermore, individual BO were achieved for different olefins and perfluoroalkyl bromides.