Aqueous Hydricity from Calculations of Reduction Potential and Acidity in Water

• DOI: 10.1021/acs.jpcb.6b09864
• Publication Date: 2016-12-08T22:05:29Z
• Authors: Kelsey R. Brereton; Sarina M. Bellows; Hengameh Fallah; Antonio A. Lopez; Robert M. Adams; Alexander J. M. M...; William D. Jones; Thomas R. Cundari

Hydricity, or hydride donating ability, is a thermodynamic value that helps define the reactivity of transition metal hydrides. To avoid some challenges experimental hydricity measurements in water, computational method for determination aqueous values has been developed. With thermochemical cycle involving deprotonation (pKa), 2e– oxidation (E°), and reduction proton, are provided along with other valuable information. The impact empirical corrections (for example, calibrating potentials organic versus 1e– inorganic potentials) was assessed calculation potentials, acidities, hydricities series iridium complexes. Calculated consistent electronic trends agree well values.