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

Density functional theory calculation of gas-phase AG of replacement of a water molecule by NH3 on [M(H2O)(6)](n+)(g) for 19 different metal ions correlates well with DeltaG 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.