This collaboration between the Musaev and Itami (ITbM, Nagoya, Japan), groups sought to understand better the para-selectivity observed in the Ir-complex-catalyzed C–H borylation.
The theoretical modeling of the diphosphine ligands in the Ir-complex revealed that the flexible nature of the steric environment surrounding the iridium center was critical in the product distribution.
The theoretical explanation was rigorously tested experimentally and such was the understanding developed that prediction rules have been suggested. These too have been validated experimentally. Putting into place prediction models that are refined through further investigations are a key mechanism to facilitate adoption of these new techniques.