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

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Abstract

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–NO2 bond scission and ·NO2 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 NO2 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.

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Acknowledgements

This research was supported by the Natural Science Foundation of Jiangsu Province (Grant No. BK20220352). We are so grateful to the High-Performance Computing Center of Nanjing Tech University for doing the numerical calculations in this paper on its x-Flex enterprise blade cluster system.

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  1. College of Safety Science and Engineering, Nanjing Tech University, Nanjing, 211816, China

    Congming Ma, Kehan Hu, Peng Ma & Wenxin Xia

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  1. Congming Ma
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Contributions

Congming Ma helped in conceptualization, original draft, and funding acquisition. Kehan Hu contributed to writing—original draft. Peng Ma helped in methodology and supervision. Wenxin Xia contributed to writing—review and editing.

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Correspondence to Peng Ma.

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Ma, C., Hu, K., Ma, P. et al. Mechanistic investigation on the gas-phase thermal decomposition of triazene-bridged nitro-1,2,4-triazole. Theor Chem Acc 143, 45 (2024). https://doi.org/10.1007/s00214-024-03120-1

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