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Issue 14, 2009
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Density functional theory study of the aluminium(iii)hydrolysis in aqueous solution

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Abstract

Supermolecule density functional calculations were performed on the hydrolysis of aluminum(III) and prediction of pKa in aqueous solution. The optimization results showed that the most stable structures for the first, second and third hydrolysis products were hexacoordinate, hexacoordinate and pentacoordinate, respectively. The different coordination geometries could easily transform into each other due to the small energy gaps (within 2.5 kcal mol−1). The calculated value of 4.6 for the first hydrolysis constant agreed well with the experimental value of 5.0. The results from the different thermodynamic cycles have been compared, which revealed that the cycle involving the solvation of H2O and H3O+ could reasonably predict the first hydrolysis constant, while the other cycle involving the solvation of H+ acquired a fairly good correlation of the hydrolysis reaction free energies and the experimental pKa.

Graphical abstract: Density functional theory study of the aluminium(iii) hydrolysis in aqueous solution

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Publication details

The article was received on 04 Nov 2008, accepted on 12 Jan 2009 and first published on 11 Feb 2009


Article type: Paper
DOI: 10.1039/B819484J
Phys. Chem. Chem. Phys., 2009,11, 2396-2401

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    Density functional theory study of the aluminium(III) hydrolysis in aqueous solution

    W. Yang, Z. Qian, Q. Miao, Y. Wang and S. Bi, Phys. Chem. Chem. Phys., 2009, 11, 2396
    DOI: 10.1039/B819484J

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