Ramos Reyes, Carmen M.

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    Theoretical studies of 2,4-DNT molecular structure and its interaction with siloxane surface of clays
    (2005) Ramos Reyes, Carmen M.; Mina, Nairmen; College of Arts and Sciencies - Sciences; Hernández-Rivera, Samuel P.; Muñoz, Miguel A.; Department of Chemistry; Mandavilli, Satya
    Among the many different signature compounds emitted from a landmine in the vapor phase, 2,4-DNT is the most common nitroaromatic compound used to detect buried landmines. This study presents ab initio quantum mechanical calculations on the interaction of 2,4-DNT (DNT) with the basal siloxane surface of the clay mineral kaolinite. Theoretical calculations of the low energy conformation of DNT interacting with the siloxane surface of clay minerals were performed to determine obtain their properties once adsorbed as well as the structure of the adsorbed molecule. The calculations also indicate the orientation of DNT adsorbed on the clay surface and the effect of adsorption. This study was performed using DFT, DFT//HF and MP2//HF methods taking into account the contribution of the Coulombic (CE𝘣) and dispersion (DE𝘣) energies, to obtain the binding energies between DNT and siloxane surface. A comparison of the CE𝘣 and DE𝘣 energies shows that the stabilization of DNT at the siloxane sites is mainly provided by dispersion interaction energy. Considering the accuracy and cost of the computation methods the 6-31+G* basis set produced the best representation of the interaction energy (42 kJ/mol) using the MP2//HF level of theory for the interaction. These theoretical calculations give a good prediction of the interaction between the 2,4-DNT molecule with soil clay minerals. The computational results are compared with the experimental results obtained with the FT-IR microspectroscopic technique. A solvation analysis, using water as solvent, was performed to the DNT, the PCM solvation model affects significantly the spectroscopic signature of the explosive molecule.