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Prediction of formation constants of metal–ammonia complexes in aqueous solution using density functional theory calculations
Robert D. Hancock,Libero J. Bartolotti
Chemical Communications Pub Date : 01/27/2004 00:00:00 , DOI:10.1039/B312518C
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.

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