Insight into the mechanism and site-selectivity of Rh2II,II(esp)2-catalyzed intermolecular C–H amination

The mechanisms and site-selective determinants of Rh₂^II,II(esp)₂-catalyzed intermolecular C–H bond aminations of three isoamylbenzene-derived substrates, p-R–C₆H₄(CH₂)₂CH(CH₃)₂ (R = OCH₃, H, CF₃), have been investigated by the density functional theory (BPW91) method.