{"title":"Bayesian optimization assisted screening conditions for visible light-induced hydroxy-perfluoroalkylation","authors":"Koto Tagami , Masaru Kondo , Shinobu Takizawa , Nobuyuki Mase , Tomoko Yajima","doi":"10.1016/j.jfluchem.2024.110294","DOIUrl":null,"url":null,"abstract":"<div><p>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.</p></div>","PeriodicalId":357,"journal":{"name":"Journal of Fluorine Chemistry","volume":"276 ","pages":"Article 110294"},"PeriodicalIF":1.7000,"publicationDate":"2024-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S002211392400054X/pdfft?md5=795873befd93170b3469e9426369fe27&pid=1-s2.0-S002211392400054X-main.pdf","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Fluorine Chemistry","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S002211392400054X","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, INORGANIC & NUCLEAR","Score":null,"Total":0}
引用次数: 0
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.
利用贝叶斯优化法（BO）探索了可见光诱导的烯烃羟基-全氟烷基化反应条件。这是贝叶斯优化法首次应用于含氟化合物的光反应合成。对包括光照射强度在内的五个参数同时进行了检验，从而能够利用最少的实验来研究反应条件。通过计算每个参数的相关系数，确定了关键参数。此外，还对不同的烯烃和全氟烷基溴进行了单独的 BO 分析。
期刊介绍：
The Journal of Fluorine Chemistry contains reviews, original papers and short communications. The journal covers all aspects of pure and applied research on the chemistry as well as on the applications of fluorine, and of compounds or materials where fluorine exercises significant effects. This can include all chemistry research areas (inorganic, organic, organometallic, macromolecular and physical chemistry) but also includes papers on biological/biochemical related aspects of Fluorine chemistry as well as medicinal, agrochemical and pharmacological research. The Journal of Fluorine Chemistry also publishes environmental and industrial papers dealing with aspects of Fluorine chemistry on energy and material sciences. Preparative and physico-chemical investigations as well as theoretical, structural and mechanistic aspects are covered. The Journal, however, does not accept work of purely routine nature.
For reviews and special issues on particular topics of fluorine chemistry or from selected symposia, please contact the Regional Editors for further details.
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