Mechanistic analysis of iridium heteroatom C-H activation: Evidence for an internal electrophilic substitution mechanism

The mechanism responsible for C-H activation in Ir(acac)(2)(OCH3)(C6H6) has been identified and described as an internal electrophilic substitution (IES) mechanism, on the basis of orbital changes and predicted reactivity. In this IES mechanism, the lone pair on a M-X ligand forms an X-H bond, while the orbital making up the M-X bond turns into a coordinating lone pair.