Combining High‐Throughput Experimentation and Automated Flow for Bayesian Optimization of a Metallaphotoredox Reaction

Angewandte Chemie 2026

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Authors: Stefan Desimpel, Jan Dijkmans, Florian Medina, Koen P. L. Kuijpers, Laurent Lefort, Santiago Cañellas, Kevin M. Van Geem, Matthieu Dorbec, Christian V. Stevens
DOI: 10.1002/ange.3129364
Cited by: 1
References: 36

Abstract

ABSTRACT In this work, a metallaphotoredox C(sp 2 )–C(sp 3 ) coupling between aryl (pseudo)halides and alkyl boronic acid pinacol esters was optimized using a two‐stage workflow. In the first stage, high‐throughput experimentation (HTE) is used in conjunction with Bayesian optimization (BO) to select promising discrete parameter values for five categorical reaction variables, including photocatalyst, nickel precursor, nickel ligand, solvent, and amine, from a search space of 30,000 conditions within 120 experiments per substrate across four aryl (pseudo)halides, representing

Fields of Study & Subjects

Innovative Microfluidic and Catalytic Techniques Innovation Radical Photochemical Reactions Catalytic Cross-Coupling Reactions

Publication details

Journal / source
Angewandte Chemie
Publisher
Wiley
Volume
138
Issue
29
Publication date
22 May 2026
Language
EN