Molecular orbital models of aqueous aluminum-acetate complexes

Details Molecular orbital models of aqueous aluminum-acetate complexes Molecular orbital models of aqueous aluminum-acetate complexes

Dec 1996

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=1996gecoa..60.4897k&link_type=abstract

Geochimica et Cosmochimica Acta, vol. 60, Issue 24, pp.4897-4911

Computer Science

1

Scientific paper

Molecular orbital calculations with HF/3-21G ** , HF/6-311+G ** , and MP2/6-311+G ** basis sets (HF = Hartree-Fock approximation; MP2 = 2nd-order Møller-Plesset perturbation theory) have been performed on molecular clusters in the system acetate-aluminum-water. The results model the structures, energetics, and vibrational spectra of Al 3+ and Al 3+ -acetate complexes in the aqueous phase. An octahedral to tetrahedral coordination change is predicted in the species Al 3+ (OH) m - · n (H 2 O) [where m + N = 6) as m increases from two to three. Calculated reaction energetics for aqueous Al 3+ -acetate complexation compare favorably with experimental enthalpies. In addition, the possible existence of more than one configuration for each Al&; -acetate species was investigated. Theoretical vibrational spectra of the Al 3+ -acetate complexes provide predictions for the identification of Al 3+ -acetate species in aqueous solutions.

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