| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 4704962 | Geochimica et Cosmochimica Acta | 2007 | 13 Pages |
Abstract
The PM3/G03 energy minimizations predicted the lowest B3LYP/6-31G(d) potential energies of the methodologies examined in this study. Thus, this method is considered the most reliable of those tested. The PM3/G03 method predicted that there would be aromatic-aromatic interactions between benzene and SFA. The presence of Al3+ was predicted not to interfere with aromatic-aromatic interactions between benzene and SFA, but benzene may influence the location of metal complexation to SFA.
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Authors
Chad C. Trout, James D. Kubicki,