Journal of Energetic Materials

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Theoretical kinetic studies are performed on the thermal decomposition of 2,4,6-Trinitrotoluene (TNT). The geometries of the stationary points on the potential energy surface of the reaction are optimized by the BMK and MPWB1K density functional theory (DFT) methods. Having information on energies and molecular properties of reactants and transition-states, RRKM statistical rate theory is used to compute the rate coefficients as a function of temperature and pressure. For the bond dissociation processes, special version of RRKM theory, i. e., Variable reaction coordinate-transition state theory (VRC-TST) is employed. On the basis of the calculated barrier heights, the C-NO2 bond dissociation process, and the isomerization of nitro to nitrite functional group are determined as the most important reaction pathways. The computed rate coefficients show that the C-NO2 bond dissociation is the dominant process and other processes have minor contributions in the unimolecular reaction of TNT.

Keywords: Trinitrotoluene, Unimolecular decomposition, Thermal dissociation, Mechanism, Rate, Theoretical, Density Functional Theory

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