Unraveling ligand effect on enantio- and chemoselectivity in iridium-catalyzed ether-directed C(sp³)-H borylation of cyclopropanes: A computational study

Key Points

• The central aim is to understand how different ligands affect enantioselectivity and chemoselectivity in iridium-catalyzed reactions.
• Conducted density functional theory calculations.
• Analyzed various ligand effects on selectivity.
• Investigated borylation reactions of cyclopropanes.
• Identified key ligand interactions that enhance selectivity.
• Found that specific ligands significantly influence the reaction pathway.
• Demonstrated that different borylation conditions yield varied enantio- and chemoselectivity outcomes.