{"title":"不对称有机催化中的催化剂设计","authors":"I?igo Iribarren, Marianne Rica Garcia, Cristina Trujillo","doi":"10.1002/wcms.1616","DOIUrl":null,"url":null,"abstract":"<p>The field of organocatalysis, more specifically asymmetric organocatalysis, is continuously expanding having grown significantly over the recent years. However, despite this exponential expansion, the ability to determine with any degree of certainty the reaction mechanisms of these types of reactions fails to keep within pace. Due to increasing calculation capacity and methods accuracy, computational methodologies have been established as an essential approach in both a predictive and supportive role to aid the synthetic design of novel catalysts by enabling the prediction of catalytic behaviour. This review is focused on the computationally-led catalyst design within asymmetric organocatalysis, discussing the different theoretical approaches most commonly utilised.</p><p>This article is categorized under:\n </p>","PeriodicalId":236,"journal":{"name":"Wiley Interdisciplinary Reviews: Computational Molecular Science","volume":null,"pages":null},"PeriodicalIF":16.8000,"publicationDate":"2022-03-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/wcms.1616","citationCount":"1","resultStr":"{\"title\":\"Catalyst design within asymmetric organocatalysis\",\"authors\":\"I?igo Iribarren, Marianne Rica Garcia, Cristina Trujillo\",\"doi\":\"10.1002/wcms.1616\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p>The field of organocatalysis, more specifically asymmetric organocatalysis, is continuously expanding having grown significantly over the recent years. However, despite this exponential expansion, the ability to determine with any degree of certainty the reaction mechanisms of these types of reactions fails to keep within pace. Due to increasing calculation capacity and methods accuracy, computational methodologies have been established as an essential approach in both a predictive and supportive role to aid the synthetic design of novel catalysts by enabling the prediction of catalytic behaviour. This review is focused on the computationally-led catalyst design within asymmetric organocatalysis, discussing the different theoretical approaches most commonly utilised.</p><p>This article is categorized under:\\n </p>\",\"PeriodicalId\":236,\"journal\":{\"name\":\"Wiley Interdisciplinary Reviews: Computational Molecular Science\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":16.8000,\"publicationDate\":\"2022-03-18\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://onlinelibrary.wiley.com/doi/epdf/10.1002/wcms.1616\",\"citationCount\":\"1\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Wiley Interdisciplinary Reviews: Computational Molecular Science\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://onlinelibrary.wiley.com/doi/10.1002/wcms.1616\",\"RegionNum\":2,\"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":"Wiley Interdisciplinary Reviews: Computational Molecular Science","FirstCategoryId":"92","ListUrlMain":"https://onlinelibrary.wiley.com/doi/10.1002/wcms.1616","RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
The field of organocatalysis, more specifically asymmetric organocatalysis, is continuously expanding having grown significantly over the recent years. However, despite this exponential expansion, the ability to determine with any degree of certainty the reaction mechanisms of these types of reactions fails to keep within pace. Due to increasing calculation capacity and methods accuracy, computational methodologies have been established as an essential approach in both a predictive and supportive role to aid the synthetic design of novel catalysts by enabling the prediction of catalytic behaviour. This review is focused on the computationally-led catalyst design within asymmetric organocatalysis, discussing the different theoretical approaches most commonly utilised.
期刊介绍:
Computational molecular sciences harness the power of rigorous chemical and physical theories, employing computer-based modeling, specialized hardware, software development, algorithm design, and database management to explore and illuminate every facet of molecular sciences. These interdisciplinary approaches form a bridge between chemistry, biology, and materials sciences, establishing connections with adjacent application-driven fields in both chemistry and biology. WIREs Computational Molecular Science stands as a platform to comprehensively review and spotlight research from these dynamic and interconnected fields.