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Proceedings Paper

Theoretical studies of the molecular structures of dinitrotoluenes and their interactions with siloxane site surface of clays
Author(s): Carmen Michelle Ramos; Liliana F. Alzate; Yleana Marie Colon; Alberto Santana; Samuel P. Hernandez-Rivera; Miguel E. Castro; Julio G. Briano; Nairmen Mina
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Paper Abstract

Among the many different signature compounds emitted from a landmine in the vapor phase, 2,4-dinitrotoluene (2,4-DNT) is the most common nitroaromatic compound in terms of detecting buried landmines, although it is a byproduct in the synthesis of TNT. 2,4-DNT is used as an ingredient in mining explosives and also prevalent on the soil surface but is somewhat seasonally dependent. The B3LYP hybrid functional was used to obtain the lowest-energy structure of both 2,4 and 2,6-DNT. Increasing basis sets from the 3-21G up to the 6-31++G (d, p) are used to predict structural parameters, vibrational frequencies, IR intensities and Raman activities for the explosives molecules. The calculated energies show that the 2,4-dinitrotoluene isomer is more stable than 2,6-dinitrotoluene isomer due to the lesser levels of steric effects between the nitro groups and the methyl group. The optimized structures were interacted with the siloxane site of clay minerals, using the density functional level of theory and the basis sets used to optimize the geometry of the DNT molecules. The binding energy (Eb) between the optimized molecules and the basal siloxane site surface of clay minerals was calculated at distances in a range between 2.5 to 8.5 Å.

Paper Details

Date Published: 21 September 2004
PDF: 12 pages
Proc. SPIE 5415, Detection and Remediation Technologies for Mines and Minelike Targets IX, (21 September 2004); doi: 10.1117/12.541675
Show Author Affiliations
Carmen Michelle Ramos, Univ. de Puerto Rico/Mayaguez (United States)
Liliana F. Alzate, Univ. de Puerto Rico/Mayaguez (United States)
Yleana Marie Colon, Univ. de Puerto Rico/Mayaguez (United States)
Alberto Santana, Univ. de Puerto Rico/Mayaguez (United States)
Samuel P. Hernandez-Rivera, Univ. de Puerto Rico/Mayaguez (United States)
Miguel E. Castro, Univ. de Puerto Rico/Mayaguez (United States)
Julio G. Briano, Univ. de Puerto Rico/Mayaguez (United States)
Nairmen Mina, Univ. de Puerto Rico/Mayaguez (United States)


Published in SPIE Proceedings Vol. 5415:
Detection and Remediation Technologies for Mines and Minelike Targets IX
Russell S. Harmon; J. Thomas Broach; John H. Holloway, Editor(s)

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