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DFT-Assisted Atroposelective Construction of Indole-Fused N-Heteroaromatic Frameworks through Palladium-Catalyzed C–H Imidoylation
ACS Catalysis ( IF 11.3 ) Pub Date : 2024-12-16 , DOI: 10.1021/acscatal.4c06720
Xilong Wang, Jiali Xu, Yu Luo, Yuanyu Wang, Jun Huang, Qiang Zhu, Shuang Luo

On the basis of density functional theory (DFT) calculations, we designed an asymmetric synthesis method for axially chiral biaryls through C(sp2)–H imidoylative cyclization of isocyanides. Building on this, we successfully synthesized axially chiral compounds containing indole-fused N-heteroaromatic frameworks via palladium-catalyzed C–H imidoylation to achieve high yields and enantioselectivity. Various efficient cyclization pathways facilitated the synthesis of indole-fused ring derivatives with either C–C or C–N axial chirality. This not only provides an efficient and diverse strategy for the synthesis of axially chiral compounds but also demonstrates that DFT-assisted design is a reliable tool for accurately predicting reaction stereoselectivity and effectively reducing the workload of chemical experiments.

中文翻译:


DFT 辅助通过钯催化的 C-H 亚胺酰化构建吲哚熔融的 N-杂芳烃骨架的 Atroposelective 构建



在密度泛函理论 (DFT) 计算的基础上,我们设计了一种通过异氰化物的 C(sp2)-H 亚胺酰化环化实现轴向手性联芳基的不对称合成方法。在此基础上,我们通过钯催化的 C-H 亚胺酰化成功合成了含有吲哚熔融 N-杂芳烃框架的轴向手性化合物,以实现高产率和对映选择性。各种有效的环化途径促进了具有 C-C 或 C-N 轴向手性的吲哚熔环衍生物的合成。这不仅为轴向手性化合物的合成提供了一种高效多样的策略,而且表明 DFT 辅助设计是准确预测反应立体选择性和有效减少化学实验工作量的可靠工具。
更新日期:2024-12-16
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