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Computational Design of Ligands for the Ir-Catalyzed C5-Borylation of Indoles through Tuning Dispersion Interactions

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posted on 2024-08-29, 16:40 authored by Tianyu Zheng, Jiawei Ma, Haochi Chen, Hao Jiang, Shuo Lu, Zhuangzhi Shi, Fang Liu, K. N. Houk, Yong Liang
The indole moiety is ubiquitous in natural products and pharmaceuticals. C–H borylation of the benzenoid moiety of indoles is a challenging task, especially at the C5 position. We have combined computational and experimental studies to introduce multiple noncovalent interactions, especially dispersion, between the substrate and catalytic ligand to realize C5-borylation of indoles with high reactivity and selectivity. The successful computational predictions of new ligands should be suitable for ligand design in other transition-metal catalyzed reactions.

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