Mechanistic investigation on the gas-phase thermal decomposition of triazene-bridged nitro-1,2,4-triazole

Electronic structure methods based on quantum mechanics were employed to characterize elementary steps for the gas-phase thermal decomposition of triazene-bridged nitro-1,2,4-triazole ( TBBT ). Homolytic C –NO 2 bond scission and ·NO 2 elimination were the most energetically favorable unimolecular paths for the initial decomposition. From there, sequences of unimolecular reactions for daughters of the initiation steps through low-energy β -scission reactions and ring-opening reaction were postulated and characterized. Hydron shift, C–N bond breakage, nitrogen and NO 2 elimination, and small molecules like CN–N=NH obtained were all characterized. Creating a comprehensive network that can be used to develop a detailed limited rate chemical dynamic mechanism for simulating decomposition of TBBT , the results provide the foundation for TBBT ’s combustion modeling, and response to its aging, and storage.