Prediction of formation constants of metal–ammonia complexes in aqueous solution using density functional theory calculations

Abstract

Density functional theory calculation of gas-phase ΔG of replacement of a water molecule by NH₃ on [M(H₂O)₆]ⁿ⁺(g) for 19 different metal ions correlates well with ΔG of formation of mono NH₃ complexes of these ions in water, suggesting this approach will permit prediction of formation constants in aqueous solution, and produce insights into theories of metal complex formation reactions.