GEOC 183 |
| Chad C. Trout and James D. Kubicki. Dept. of Geosciences, The Pennsylvania State University, University Park, PA 16802 |
| A method for studying carboxylic acids/metal complexes using UV Raman in solution and adsorbed to mineral surfaces has been developed. A range of pH values for the samples was investigated. Comparisons between solution and adsorbed complexes were made. Models for various complexes for the metal/acid complexes were modeled with molecular orbital calculations. The Al(III)/acid complexes modeled were chosen based on predicted complexes in the literature. These results were used to focus modeling and experimental efforts of Suwannee fulvic acid (SFA). The previous results were used to determine the likely types of complexation between SFA and Al(III). These models were modeled with semi-empirical methods and classical molecular dynamics simulations. ATR-FTIR spectra were collected of SFA in solution at various pHs with and without Al(III). The results were compared to those obtained for the simple carboxylic acids to determine whether our theoretical results were reasonable. |
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Vibrational Spectroscopy in the Earth and Environmental Sciences
1:30 PM-4:50 PM, Thursday, April 1, 2004 Marriott -- Marquis NE, Oral
Division of Geochemistry |