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Cluster Quantum Chemical Study of Triaminotoluene Interaction with a Model Clay Surface

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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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Authors and Affiliations

  1. Computational Center of Molecular Structure and Interactions, Jackson State University, Jackson, Mississippi, 39217

    N. U. Zhanpeisov & J. Leszczynski

  2. Department of Chemistry, Jackson State University, Jackson, Mississippi, 39217

    N. U. Zhanpeisov, B. Zh. Zhanpeisova & J. Leszczynski

  3. Boreskov Institute of Catalysis, Novosibirsk, 630090, Russia

    N. U. Zhanpeisov

  4. U.S. Army Engineer Waterways Experiment Station, Vicksburg, Mississippi, 39180

    J. W. Adams, S. L. Larson & C. A. Weiss Jr.

  5. Department of Civil Engineering, Florida State University, Tallahassee, Florida

    D. Leszczynska

Authors
  1. N. U. Zhanpeisov
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  2. J. W. Adams
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  3. S. L. Larson
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  4. C. A. Weiss Jr.
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  5. B. Zh. Zhanpeisova
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  6. D. Leszczynska
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  7. J. Leszczynski
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Correspondence to J. Leszczynski.

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Zhanpeisov, N.U., Adams, J.W., Larson, S.L. et al. Cluster Quantum Chemical Study of Triaminotoluene Interaction with a Model Clay Surface. Structural Chemistry 10, 285–294 (1999). https://doi.org/10.1023/A:1022047018596

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