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

Abstract

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.