Cluster Quantum Chemical Study of Triaminotoluene Interaction with a Model Clay Surface |
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| Authors: | Zhanpeisov N. U. Adams J. W. Larson S. L. Weiss C. A. Zhanpeisova B. Zh. Leszczynska D. Leszczynski J. |
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| Affiliation: | (1) Computational Center of Molecular Structure and Interactions, Jackson State University, Jackson, Mississippi, 39217;(2) Department of Chemistry, Jackson State University, Jackson, Mississippi, 39217;(3) Boreskov Institute of Catalysis, Novosibirsk, 630090, Russia;(4) U.S. Army Engineer Waterways Experiment Station, Vicksburg, Mississippi, 39180;(5) Department of Civil Engineering, Florida State University, Tallahassee, Florida |
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| Abstract: | This paper presents the results of an ab initio cluster quantum chemical study at the HF/6-31G level for the triaminotoluene (TAT) molecule interaction with a model clay surface, in particular, a kaolinite-type clay mineral. The latter is characterized by a layer structure that contains three different structure units corresponding to alumina, silica, and an intersection of alumina-silica. According to the obtained results, the physical adsorption of TAT took place both on alumina and silica structure units. In going from silica to alumina-silica units, the two-center adsorption of TAT will result in strong adsorption via formation of a TATH+ species stabilized by two strong H bonds. Different channels of interactions of TAT with kaolinite-type clay surfaces (i.e., one-, two-, and three-center adsorption of TAT, an aromatic six-member ring opening of TAT) and its destruction via breaking the methyl-aromatic or amino-aromatic ring bonds are also discussed. |
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| Keywords: | Triaminotoluene interactions model kaolinite-type clay mineral HF/6-31G calculations |
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