Accuracy of the microsolvation–continuum approach in computing the pKa and the free energies of formation of phosphate species in aqueous solution†
Abstract
First principles density functional theory (Perdew–Burke–Ernzerhof) calculations have been used to compute the hydration properties, aqueous-phase acid dissociation constants (pKa) and Gibbs free energies of formation of small polyphosphates in aqueous solution. The effect of the hydrated environment has been simulated through a hybrid microsolvation–continuum approach, where the