合成子
环加成
反应性(心理学)
组合化学
催化作用
化学
密度泛函理论
纳米技术
选择性
模块化设计
范围(计算机科学)
计算化学
有机催化
反应中间体
分子轨道
作者
Yu Chang,Kai Li,Xiaomin Jin,Chunxue Wang,Lei Peng,Pengfei Wang,Hui‐chao Yan
标识
DOI:10.1038/s41467-026-78282-6
摘要
Abstract Catalytic asymmetric dearomative cycloaddition provides a powerful route to polycyclic chiral frameworks, yet the precise control of selectivity in such cycloadditions remains a formidable challenge. Herein we report a mechanism-guided strategy that harnesses the unique reactivity of vinylidene ortho -quinone methides as highly reactive and multifunctional synthons to realize such cycloaddition with diverse (hetero)polycyclic aromatics. Density functional theory calculations revealed that the distinctive charge distribution, orbital delocalization, and narrow frontier molecular orbital gap of the synthons underpin their multisite reactivity and predictable selectivity. Leveraging these features, we accomplished cycloadditions at challenging sites with excellent regio-, chemo-, and enantioselectivity, including the C6a–C13c site of dibenzo[ c , g ]carbazole, the C9–C10 site of anthracene, and the C5–C6/C5–C8 sites of quinoline. This work establishes an efficient and controllable pathway for the modular synthesis of chiral polycyclic scaffolds and expands the conceptual scope of vinylidene ortho -quinone methide chemistry.
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