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Structural Chemistry

, Volume 16, Issue 3, pp 325–337 | Cite as

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

  • A. Michalkova
  • J. J. Szymczak
  • J. Leszczynski
Article

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.

Keywords

Dinitrotoluene adsorption dickite clays H-bonding 

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Copyright information

© Springer Science + Business Media, Inc. 2005

Authors and Affiliations

  • A. Michalkova
    • 1
  • J. J. Szymczak
    • 1
    • 2
  • J. Leszczynski
    • 1
  1. 1.Computational Center for Molecular Structure and Interactions, Department of ChemistryJackson State UniversityJackson
  2. 2.Institute of Physical and Theoretical ChemistryWroclaw University of TechnologyWroclawPoland

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