Decomposition of 5-nitro-2,4-dihydro-3H-1,2,4-triazol-3-one (NTO): energetics associated with several proposed initiation routes

Initial steps for various proposed decomposition mechanisms of 5-nitro-2,4-dihydro-3H-1,2,4-triazol-3-one (NTO) were investigated theoretically to determine the energies of different reaction intermediates. Harmonic vibrational frequencies were calculated to characterize the species of the stationary points. On the basis of the energetics of the different schemes, the calculations showed that C-NO2 bond homolysis is the most probable initial step for unimolecular decomposition of NTO.