用分类器预测聚酮微观结构催化剂设计

IF 15.6 1区化学 Q1 CHEMISTRY, MULTIDISCIPLINARY

Journal of the American Chemical Society Pub Date : 2025-01-23 DOI:10.1021/jacs.4c1166610.1021/jacs.4c11666

Yin-Pok Wong, Hyuk-Joon Jung, Shiyun Lin, Matthew A. Shammami, Hootan Roshandel, Henry M. Dodge, Scott M. Chapp, Lorenzo C. Ruiz De Castilla, Dunwei Wang, Loi H. Do, Chong Liu, Alexander J. M. Miller and Paula L. Diaconescu*,

{"title":"用分类器预测聚酮微观结构催化剂设计","authors":"Yin-Pok Wong, Hyuk-Joon Jung, Shiyun Lin, Matthew A. Shammami, Hootan Roshandel, Henry M. Dodge, Scott M. Chapp, Lorenzo C. Ruiz De Castilla, Dunwei Wang, Loi H. Do, Chong Liu, Alexander J. M. Miller and Paula L. Diaconescu*, ","doi":"10.1021/jacs.4c1166610.1021/jacs.4c11666","DOIUrl":null,"url":null,"abstract":"<p >We applied a classifier method to predict palladium catalysts for the formation of nonalternating polyketones via the copolymerization of CO and ethylene; current examples are limited to using phosphine sulfonate and diphosphazane monoxide supporting ligands. With the reported workflow, we discovered two new classes of palladium complexes capable of achieving the synthesis of nonalternating polyketones with a lower CO content than those made by known palladium catalysts. Our results show that we doubled the number of classes of palladium compounds that can catalyze the formation of this type of polymer. We envision that this methodology can be applied to accelerate catalyst discovery when selectivity is an important outcome.</p>","PeriodicalId":49,"journal":{"name":"Journal of the American Chemical Society","volume":"147 5","pages":"3913–3918 3913–3918"},"PeriodicalIF":15.6000,"publicationDate":"2025-01-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/jacs.4c11666","citationCount":"0","resultStr":"{\"title\":\"Using Classifiers To Predict Catalyst Design for Polyketone Microstructure\",\"authors\":\"Yin-Pok Wong, Hyuk-Joon Jung, Shiyun Lin, Matthew A. Shammami, Hootan Roshandel, Henry M. Dodge, Scott M. Chapp, Lorenzo C. Ruiz De Castilla, Dunwei Wang, Loi H. Do, Chong Liu, Alexander J. M. Miller and Paula L. Diaconescu*, \",\"doi\":\"10.1021/jacs.4c1166610.1021/jacs.4c11666\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p >We applied a classifier method to predict palladium catalysts for the formation of nonalternating polyketones via the copolymerization of CO and ethylene; current examples are limited to using phosphine sulfonate and diphosphazane monoxide supporting ligands. With the reported workflow, we discovered two new classes of palladium complexes capable of achieving the synthesis of nonalternating polyketones with a lower CO content than those made by known palladium catalysts. Our results show that we doubled the number of classes of palladium compounds that can catalyze the formation of this type of polymer. We envision that this methodology can be applied to accelerate catalyst discovery when selectivity is an important outcome.</p>\",\"PeriodicalId\":49,\"journal\":{\"name\":\"Journal of the American Chemical Society\",\"volume\":\"147 5\",\"pages\":\"3913–3918 3913–3918\"},\"PeriodicalIF\":15.6000,\"publicationDate\":\"2025-01-23\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://pubs.acs.org/doi/epdf/10.1021/jacs.4c11666\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of the American Chemical Society\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://pubs.acs.org/doi/10.1021/jacs.4c11666\",\"RegionNum\":1,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q1\",\"JCRName\":\"CHEMISTRY, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of the American Chemical Society","FirstCategoryId":"92","ListUrlMain":"https://pubs.acs.org/doi/10.1021/jacs.4c11666","RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}

引用次数: 0

摘要

应用分类方法对CO与乙烯共聚生成非交变聚酮的钯催化剂进行了预测；目前的例子仅限于使用膦磺酸盐和一氧化二磷酰胺支持配体。根据报道的工作流程，我们发现了两类新的钯配合物，它们能够合成非交变聚酮，其CO含量低于已知钯催化剂的CO含量。我们的研究结果表明，我们将可以催化这种聚合物形成的钯化合物的种类增加了一倍。我们设想，当选择性是一个重要的结果时，这种方法可以应用于加速催化剂的发现。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

查看原文本刊更多论文

Using Classifiers To Predict Catalyst Design for Polyketone Microstructure

We applied a classifier method to predict palladium catalysts for the formation of nonalternating polyketones via the copolymerization of CO and ethylene; current examples are limited to using phosphine sulfonate and diphosphazane monoxide supporting ligands. With the reported workflow, we discovered two new classes of palladium complexes capable of achieving the synthesis of nonalternating polyketones with a lower CO content than those made by known palladium catalysts. Our results show that we doubled the number of classes of palladium compounds that can catalyze the formation of this type of polymer. We envision that this methodology can be applied to accelerate catalyst discovery when selectivity is an important outcome.

求助全文

通过发布文献求助，成功后即可免费获取论文全文。去求助

来源期刊

Journal of the American Chemical Society 化学-化学综合

CiteScore

24.40

自引率

6.00%

发文量

2398

审稿时长

1.6 months

期刊介绍： The flagship journal of the American Chemical Society, known as the Journal of the American Chemical Society (JACS), has been a prestigious publication since its establishment in 1879. It holds a preeminent position in the field of chemistry and related interdisciplinary sciences. JACS is committed to disseminating cutting-edge research papers, covering a wide range of topics, and encompasses approximately 19,000 pages of Articles, Communications, and Perspectives annually. With a weekly publication frequency, JACS plays a vital role in advancing the field of chemistry by providing essential research.