通过碳-炔键活化实现铑催化的共轭烯炔酮脱羰反应：反应范围及通过密度泛函理论计算进行的机理探索
Rh-Catalyzed Decarbonylation of Conjugated Ynones via Carbon-Alkyne Bond Activation: Reaction Scope and Mechanistic Exploration via DFT Calculations.
作者信息
Dermenci Alpay, Whittaker Rachel E, Gao Yang, Cruz Faben A, Yu Zhi-Xiang, Dong Guangbin
机构信息
The University of Texas at Austin, Department of Chemistry, Austin, TX 78712, United States.
Beijing National Laboratory of Molecular Sciences (BNLMS), Key Laboratory of Bioorganic Chemistry and Molecular Engineering, College of Chemistry, Peking University, Beijing, 100871, China ; Key Laboratory of Pesticide & Chemical Biology, Ministry of Education, College of Chemistry, Central China Normal University, Hubei, Wuhan 430079, China.
出版信息
Chem Sci. 2015;6(5):3201-3210. doi: 10.1039/C5SC00584A.
In this full article, detailed development of a catalytic decarbonylation of conjugated monoynones to synthesize disubstituted alkynes is described. The reaction scope and limitation has been thoroughly investigated, and a broad range of functional groups including heterocycles were compatible under the catalytic conditions. Mechanistic exploration via DFT calculations has also been executed. Through the computational study, a proposed catalytic mechanism has been carefully evaluated. These efforts are expected to serve as an important exploratory study for developing catalytic alkyne-transfer reactions via carbon-alkyne bond activation.
在这篇完整的文章中，描述了共轭单炔酮催化脱羰合成二取代炔烃的详细过程。对反应范围和局限性进行了全面研究，在催化条件下，包括杂环在内的多种官能团都具有兼容性。还通过密度泛函理论（DFT）计算进行了机理探索。通过计算研究，对提出的催化机理进行了仔细评估。这些努力有望成为通过碳 - 炔键活化开发催化炔烃转移反应的重要探索性研究。
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