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Mechanistic Insights into the Catalytic Hydrolysis of Ammonia Borane with Proton‐Responsive Iridium Complexes: an Experimental and Theoretical Study

For the homogeneous catalytic hydrolysis of ammonia borane (AB), a series of water‐soluble proton‐responsive iridium complexes bearing hydroxyl groups were utilized. Among the examined catalysts, [Cp*Ir(6,6′‐(OH)2‐bpy)(OH2)]SO4 exhibited the best catalytic performance in AB aqueous solution. Results obtained from experimental and theoretical studies revealed that hydrolysis of AB is assisted by synergistic effects between the pendent hydroxyl groups and the metal center.