Decomposition mechanisms of dinitrotoluene (original) (raw)

International Journal of Quantum Chemistry, 2008

Abstract

To develop a viable detection system for 2,4-dinitrotoluene (DNT), its unimolecular decomposition mechanisms were studied by using the density functional theory. Three decomposition mechanisms were investigated: (1) homolytic cleavage; (2) migration of one of the O atoms in the NO2 groups to its neighboring C atoms; (3) migration of one of the H atoms in the methyl group to a

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