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Molecular orbital models of aqueous aluminum-acetate complexes

Kubicki, J. D. and Blake, G. A. and Apitz, S. E. (1996) Molecular orbital models of aqueous aluminum-acetate complexes. Geochimica et Cosmochimica Acta, 60 (24). pp. 4897-4911. ISSN 0016-7037. http://resolver.caltech.edu/CaltechAUTHORS:20120912-115446033

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Abstract

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_2O) [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^(3+)-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.


Item Type:Article
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URLURL TypeDescription
http://dx.doi.org/10.1016/S0016-7037(96)00285-2DOIUNSPECIFIED
http://www.sciencedirect.com/science/article/pii/S0016703796002852PublisherUNSPECIFIED
Additional Information:© 1996 Elsevier Science Ltd. Received June 1, 1995; accepted in revised form August 19, 1996. Reviews by D. J. Wesolowski, J. B. Fein, C. D. Tait, and R. T. Cygan contributed significantly to this paper. Comments on an early version of the manuscript by C. M. Koretsky are also gratefully acknowledged. JDK acknowledges the National Research Council Research Associateship program. SEA and JDK acknowledge the financial support of ONT and ONR. GAB acknowledges NSF grant EAR-9316432. Computer resources were supplied by the Jet Propulsion Laboratory, Pasadena CA. Editorial handling: D. J. Wesolowski.
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Funding AgencyGrant Number
National Research Council Research AssociateshipUNSPECIFIED
ONTUNSPECIFIED
Office of Naval Research (ONR)UNSPECIFIED
NSFEAR-9316432
Record Number:CaltechAUTHORS:20120912-115446033
Persistent URL:http://resolver.caltech.edu/CaltechAUTHORS:20120912-115446033
Official Citation:J.D. Kubicki, G.A. Blake, S.E. Apitz, Molecular orbital models of aqueous aluminum-acetate complexes, Geochimica et Cosmochimica Acta, Volume 60, Issue 24, December 1996, Pages 4897-4911, ISSN 0016-7037, 10.1016/S0016-7037(96)00285-2. (http://www.sciencedirect.com/science/article/pii/S0016703796002852)
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ID Code:34028
Collection:CaltechAUTHORS
Deposited By: Ruth Sustaita
Deposited On:12 Sep 2012 20:16
Last Modified:12 Sep 2012 20:16

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