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

Wang B, Wright D, Cliffel D, Haglund R, Pantelides ST
J Phys Chem A. 2011 115 (28): 8142-6

PMID: 21678974 · DOI:10.1021/jp2022852

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.

© 2011 American Chemical Society

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