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Discovery of a synthesis method for a difluoroglycine derivative based on a path generated by quantum chemical calculations

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Title: Discovery of a synthesis method for a difluoroglycine derivative based on a path generated by quantum chemical calculations
Authors: Mita, Tsuyoshi Browse this author
Harabuchi, Yu Browse this author
Maeda, Satoshi Browse this author →KAKEN DB
Issue Date: 7-Aug-2020
Publisher: Royal Society of Chemistry
Journal Title: Chemical science
Volume: 11
Issue: 29
Start Page: 7569
End Page: 7577
Publisher DOI: 10.1039/d0sc02089c
Abstract: The systematic exploration of synthetic pathways to afford a desired product through quantum chemical calculations remains a considerable challenge. In 2013, Maeda et al. introduced 'quantum chemistry aided retrosynthetic analysis' (QCaRA), which uses quantum chemical calculations to search systematically for the decomposition paths of a target product and proposes a synthesis method. However, until now, no new reactions suggested by QCaRA have been reported to lead to experimental discoveries. Using a difluoroglycine derivative as a target, this study investigated the ability of QCaRA to suggest various synthetic paths to the target without relying on previous data or the knowledge and experience of chemists. Furthermore, experimental verification of the most promising path chosen by an organic chemist among the predicted paths led to the discovery of a synthesis method for a difluoroglycine derivative. We emphasize that the purpose of this study is not to propose a fully automated workflow. Therefore, the extent of the hands-on expertise of chemists required during the verification process was also evaluated. These insights are expected to advance the applicability of QCaRA to the discovery of viable experimental synthetic routes.
Rights: https://creativecommons.org/licenses/by-nc/3.0/
Type: article
URI: http://hdl.handle.net/2115/79249
Appears in Collections:理学院・理学研究院 (Graduate School of Science / Faculty of Science) > 雑誌発表論文等 (Peer-reviewed Journal Articles, etc)

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