Aqueous Hydricity from Calculations of Reduction Potential and Acidity in Water.

Hydricity, or hydride donating ability, is a thermodynamic value that helps define the reactivity of transition metal hydrides. To avoid some of the challenges of experimental hydricity measurements in water, a computational method for the determination of aqueous hydricity values has been developed. With a thermochemical cycle involving deprotonation of the metal hydride (pK), 2e oxidation of the metal (E°), and 2e reduction of the proton, hydricity values are provided along with other valuable thermodynamic information.