Selective aryl C–H activation governed by molecular nonplanar conformation on Au(111)

The selective activation of aromatic C-H bonds remains a formidable challenge in synthetic chemistry due to their inherent inertness and similar chemical environments. In this study, we demonstrate a novel strategy for achieving efficient aryl C-H activation under mild conditions. Combined characterization using scanning tunneling microscopy and density functional theory calculations reveals that the molecular nonplanar conformation, driven by spatial hindrance, brings specific C-H bonds on the naphthyl moieties into closer proximity to the catalytic surface. This proximity facilitates surface-assisted activation, which significantly lowers the reaction temperature and enhances selectivity concurrently. Our work provides a new avenue for precise molecular synthesis through conformational control at surfaces.