Traditional optimization methods using a one-variable-at-a-time approach waste time and chemicals and assume that different parameters are independent. This study efficiently synthesized biaryl compounds using an organic Brønsted acid catalyst in a flow system. Bayesian optimization-assisted multi-parameter screening rapidly predicted suitable conditions for synthesizing 2-amino-2'-hydroxy-biaryls (96% maximum yield) and 2,2'-dihydroxy biaryls (up to 97% yield). The optimized conditions were successfully applied to gram-scale synthesis. The algorithm efficiently screens reactor design without complex quantification and descriptors.
Publisher
Communications Chemistry
Published On
Nov 10, 2022
Authors
Masaru Kondo, H. D. P. Wathsala, Mohamed S. H. Salem, Kazunori Ishikawa, Satoshi Hara, Takayuki Takaai, Takashi Washio, Hiroaki Sasai, Shinobu Takizawa
Tags
biaryl compounds
Brønsted acid catalyst
Bayesian optimization
flow system
multi-parameter screening
gram-scale synthesis
chemical efficiency
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