Elucidating the selectivity of dyotropic rearrangements of β-lactones: a computational survey,Organic Chemistry Frontiers

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Elucidating the selectivity of dyotropic rearrangements of β-lactones: a computational survey
Organic Chemistry Frontiers ( IF 4.6 ) Pub Date : 2021-11-25 , DOI: 10.1039/d1qo01591e
Jingyang Zhang ₁ , Yumiao Ma ₂ , Ke Qiu ₁ , Bo Li ₃ , Zhengwen Xue ₁ , Boxue Tian ₁ , Yefeng Tang ₁

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The dyotropic rearrangement of β-lactones is a neglected treasure in the family of multi-bond reactions and pericyclic reactions. Despite its appealing synthetic potential, the complicated migration selectivity greatly limits its widespread application. In this work, we report the first systematic and comprehensive computational study on the dyotropic rearrangements of β-lactones. The use of the double-hybrid functional ensures the accuracy of results. On the basis of the present study and our previous work, five methods to control the reaction selectivity of dyotropic rearrangements of β-lactones have been summarized, providing valuable references for synthetic chemists to design and develop brand-new type dyotropic reactions.

中文翻译：

阐明β-内酯变性重排的选择性：一项计算调查

β-内酯的溶致重排是多键反应和周环反应家族中被忽视的宝藏。尽管具有吸引人的合成潜力，但复杂的迁移选择性极大地限制了其广泛应用。在这项工作中，我们报告了关于 β-内酯的递质重排的第一个系统和全面的计算研究。双杂交功能的使用确保了结果的准确性。在本研究和前人工作的基础上，总结出五种控制β-内酯溶致重排反应选择性的方法，为合成化学家设计和开发全新类型的溶致反应提供有价值的参考。

更新日期：2021-12-06

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