Prediction of formation constants of metal–ammonia complexes in aqueous solution using density functional theory calculations
Literature Information
Publication Date
2004-01-27
DOI
10.1039/B312518C
Impact Factor
6.222
Authors
Robert D. Hancock, Libero J. Bartolotti
View Original
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.
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