The mechanism responsible for C−H activation in Ir(acac) 2 (OCH 3 )(C 6 H 6 ) 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.
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Oxgaard et al. (2007) studied this question.
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