Abstract
In this study seven Cp*Ir(pyridinesulfonamide)Cl precatalysts were geometrically optimized. A computational study of the energy of hydrogen removal from these seven catalytic species was able to identify the chain nitrogen (N1) as the site of protonation and transition states were predicted for both H2 elimination and transfer hydrogenation reactions. Greater insight into the mechanism of these reactions was obtained and a characteristic energy for transfer hydrogenation was identified. The consistent relative energies of these transition state geometries suggest that the hydrogen removal step is not the rate limiting step of the reaction.
How to Cite
Goldberg, C., (2017) “Dehydrogenation of Iridium (III) Sulfonamide Complexes”, Capstone, The UNC Asheville Journal of Undergraduate Scholarship 30(2).
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