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J Phys Chem A. 2011 Jul 21;115(28):8142-6. doi: 10.1021/jp2022852. Epub 2011 Jun 28.

Ionization-enhanced decomposition of 2,4,6-trinitrotoluene (TNT) molecules.

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Department of Physics and Astronomy, Vanderbilt University, Nashville, Tennessee 37235, USA.


The unimolecular decomposition reaction of TNT can in principle be used to design ways to either detect or remove TNT from the environment. Here, we report the results of a density functional theory study of possible ways to lower the reaction barrier for this decomposition process by ionization, so that decomposition and/or detection can occur at room temperature. We find that ionizing TNT lowers the reaction barrier for the initial step of this decomposition. We further show that a similar effect can occur if a positive moiety is bound to the TNT molecule. The positive charge produces a pronounced electron redistribution and dipole formation in TNT with minimal charge transfer from TNT to the positive moiety.

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