Computational\nDesign of Ligands for the Ir-Catalyzed\nC5-Borylation of Indoles through Tuning Dispersion Interactions

The\nindole moiety is ubiquitous in natural products and pharmaceuticals.\nC–H borylation of the benzenoid moiety of indoles is a challenging\ntask, especially at the C5 position. We have combined computational\nand experimental studies to introduce multiple noncovalent interactions,\nespecially dispersion, between the substrate and catalytic ligand\nto realize C5-borylation of indoles with high reactivity and selectivity.\nThe successful computational predictions of new ligands should be\nsuitable for ligand design in other transition-metal catalyzed reactions.