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Is 1-nitro-1-triazene a high energy density material?

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Abstract

An azo bridge (–N = N–) can not only desensitize explosives but also dramatically increase their heats of formation and explosive properties. Amino and nitro are two important high energy density functional groups. Here, we present calculations on 1-nitro-1-triazene (NH2–N = N–NO2). Thermal stability and detonation parameters were predicted theoretically at CCSD(T)/6-311G* level, based on the geometries optimized at MP2/6-311G* level. It was found that the p → π conjugation interaction and the intramolecular hydrogen bonding that exist in the system together increase the thermal stability of the molecule. Moreover, the detonation parameters were evaluated to be better than those of the famous HMX and RDX. Finally, the compound was demonstrated to be a high energy density material.

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Authors and Affiliations

  1. Department of Chemistry and Life Science, Guizhou Normal College, Guiyang, 550018, China

    Butong Li

  2. Key Laboratory of Cluster Science of Ministry of Education, School of Chemistry, Beijing Institute of Technology, Beijing, 100081, China

    Weijie Chi

  3. National Institute of Biological Sciences, No. 7, Science Park Road, Zhongguancun Life Science Park, Beijing, 102206, China

    Ting Yan

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  1. Weijie Chi
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  2. Ting Yan
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  3. Butong Li
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Correspondence to Butong Li.

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Chi, W., Yan, T. & Li, B. Is 1-nitro-1-triazene a high energy density material?. J Mol Model 20, 2362 (2014). https://doi.org/10.1007/s00894-014-2362-x

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  • DOI: https://doi.org/10.1007/s00894-014-2362-x

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