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A Brief Introduction to Chemical Reaction Optimization

Connor J. TaylorAstex Pharmaceuticals, 436 Cambridge Science Park, Milton Road, Cambridge CB4 0QA, U.KAlexander PombergerInnovation Centre in Digital Molecular Technologies, Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, U.KKobi FeltonDepartment of Chemical Engineering and Biotechnology, University of Cambridge, Philippa Fawcett Drive, Cambridge CB3 0AS, U.KRachel GraingerAstex Pharmaceuticals, 436 Cambridge Science Park, Milton Road, Cambridge CB4 0QA, U.KMagda H. BareckaCambridge Centre for Advanced Research and Education in Singapore, 1 Create Way, 138602 SingaporeThomas W. ChamberlainInstitute of Process Research and Development, School of Chemistry and School of Chemical and Process Engineering, University of Leeds, Leeds LS2 9JT, U.KRichard A. BourneInstitute of Process Research and Development, School of Chemistry and School of Chemical and Process Engineering, University of Leeds, Leeds LS2 9JT, U.KChristopher N. JohnsonAstex Pharmaceuticals, 436 Cambridge Science Park, Milton Road, Cambridge CB4 0QA, U.KAlexei A. LapkinInnovation Centre in Digital Molecular Technologies, Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, U.K

2023en

ABI

Annotatsiya

From the start of a synthetic chemist's training, experiments are conducted based on recipes from textbooks and manuscripts that achieve clean reaction outcomes, allowing the scientist to develop practical skills and some chemical intuition. This procedure is often kept long into a researcher's career, as new recipes are developed based on similar reaction protocols, and intuition-guided deviations are conducted through learning from failed experiments. However, when attempting to understand chemical systems of interest, it has been shown that model-based, algorithm-based, and miniaturized high-throughput techniques outperform human chemical intuition and achieve reaction optimization in a much more time- and material-efficient manner; this is covered in detail in this paper. As many synthetic chemists are not exposed to these techniques in undergraduate teaching, this leads to a disproportionate number of scientists that wish to optimize their reactions but are unable to use these methodologies or are simply unaware of their existence. This review highlights the basics, and the cutting-edge, of modern chemical reaction optimization as well as its relation to process scale-up and can thereby serve as a reference for inspired scientists for each of these techniques, detailing several of their respective applications.

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DOI: 10.1021/acs.chemrev.2c00798

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