Trivalent ion hydrolysis reactions: A linear free-energy relationship based on density functional electronic structure calculations

Journal Article · Wed Apr 07 00:00:00 EDT 1999 · Journal of the American Chemical Society

DOI:https://doi.org/10.1021/ja984217t· OSTI ID:682619

Rustad, J R; Dixon, D A; Rosso, K M; Felmy, A R ^[1]

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1. Pacific Northwest National Lab., Richland, WA (United States). William R. Wiley Environmental Molecular Sciences Lab.

Metal ion hydrolysis is fundamental in aqueous chemistry because of the influence of coordinating hydroxide ions on reaction rates; examples include enhanced labilization of coordinating water molecules in hydrolyzed complexes and stabilization of oxidized products in electron-transfer reactions involving hydrolyzed reductants. Moreover, the role of metal hydrolysis reactions in defining a baseline for establishing trends in metal-ligand binding has motivated efforts toward comprehensive integration of M{sup z+}{sub x}OH{sub y} stability constants.

• Sponsoring Organization: USDOE, Washington, DC (United States)
• DOE Contract Number: AC06-76RL01830
• OSTI ID: 682619
• Journal Information: Journal of the American Chemical Society, Vol. 121, Issue 13; Other Information: PBD: 7 Apr 1999
• Country of Publication: United States
• Language: English

Related Subjects

40 CHEMISTRY
HYDROLYSIS
FREE ENERGY
METALS
MATHEMATICAL MODELS
REACTION KINETICS
ELECTRONIC STRUCTURE
THEORETICAL DATA