Thermal Decomposition of 3-Nitro-1-nitromethyl-1,2,4-1H-triazole in Solution

The thermal decomposition of 3-nitro-1-nitromethyl-1,2,4-1H-triazole in 1% solution in phenyl benzoate proceeds homolytically with initial rupture of the CH₂-NO₂ bond. Activation parameters of the process were E_a = 172.6 kJ/mol, log A = 14.25. The initial basic pathway of fragmentation of the molecule under electron impact coincides with the first step of thermal decomposition, which is in agreement with X-ray structural and calculated quantum chemical data on bond stability in the molecule.