The mechanisms and site-selective determinants of Rh2II,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.
The similarities and differences of inter- and intramolecular aminations are discussed, with an emphasis on correlation between pathway and site-selectivity.
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