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Adsorption of 2,4-Dinitrotoluene on Dickite: The Role of H-Bonding

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Abstract

The adsorption of 2,4-dinitrotoluene (DNT) on the tetrahedral and octahedral surfaces of dickite (a clay mineral of the kaolinite group with a 1:1 dioctahedral structure characterized by the common chemical formula Al2Si2O5(OH)4) was studied using small representative mineral models. The calculations have been performed at the HF/3-21G level of theory. The orientation of DNT on the tetrahedral surface of dickite was found to be coplanar with the surface plane. In the case of the adsorption on the octahedral surface the DNT molecule is placed with an inclination about 30∘ to the surface plane. This type of adsorption results in an electron density redistribution of DNT on the surface of the mineral that is more significant in the case of the adsorption on the tetrahedral surface. The interaction energies of DNT with the octahedral and tetrahedral surfaces corrected by the BSSE energy were found. The adsorption energy of a DNT-tetrahedral fragment amounts to −6.5 kcal/mol, and the interaction energy of the DNT-octahedral fragment system is −17.7 kcal/mol.

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Authors and Affiliations

  1. Computational Center for Molecular Structure and Interactions, Department of Chemistry, Jackson State University, 1400 Lynch Street, P.O. Box 17910, Jackson, Mississippi

    A. Michalkova, J. J. Szymczak & J. Leszczynski

  2. Institute of Physical and Theoretical Chemistry, Wroclaw University of Technology, Wyb. Wyspianskiego 27, Wroclaw, Poland

    J. J. Szymczak

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  1. A. Michalkova
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Michalkova, A., Szymczak, J.J. & Leszczynski, J. Adsorption of 2,4-Dinitrotoluene on Dickite: The Role of H-Bonding. Struct Chem 16, 325–337 (2005). https://doi.org/10.1007/s11224-005-4463-8

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  • DOI: https://doi.org/10.1007/s11224-005-4463-8

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