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Explosive properties of nanosized diacetone diperoxide and its nitro derivatives: a DFT study

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Abstract

Using density functional theory calculations, we have investigated relationships between the structures and performance of a series of highly energetic diacetone diperoxides. The assigned infrared spectra of the compounds were used to compute the thermodynamic properties on the basis of the principle of statistical thermodynamics. The thermodynamic properties are linearly related with the number of –NNO2 groups as well as with temperature. The detonation pressures and velocities were evaluated using the Kamlet–Jacobs equations based on the theoretical density and condensed heat of formations. Results indicate that the replacement of H atoms of diacetone diperoxide by –NO2 groups is a better strategy for enhancing the detonation performance than replacement of O atoms by –NNO2 groups. It was found that by increasing the number of the nitro groups detonation properties will be increased. We suggest that octanitro-diacetone diperoxide may outperform the standard compound RDX (1,3,5-trinitro-1,3,5-trizinane), and will be a potential candidate for high-energetic density compounds.

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Authors and Affiliations

  1. Young Researchers and Elite Club, Central Tehran Branch, Islamic Azad University, Tehran, Iran

    Ali Ahmadi Peyghan

  2. Department of Chemistry, Tarbiat Modares University, Tehran, Iran

    Mohammad Kahnooji

  3. Department of Chemistry, Semnan University, Semnan, Iran

    Hossein Momenizadeh Pandas

  4. Department of Chemistry, Malek Ashtar University of Technology, Tehran, Iran

    Mohammad Mirzaei

Authors
  1. Mohammad Kahnooji
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  2. Hossein Momenizadeh Pandas
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  3. Mohammad Mirzaei
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  4. Ali Ahmadi Peyghan
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Correspondence to Ali Ahmadi Peyghan.

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Kahnooji, M., Pandas, H.M., Mirzaei, M. et al. Explosive properties of nanosized diacetone diperoxide and its nitro derivatives: a DFT study. Monatsh Chem 146, 1401–1408 (2015). https://doi.org/10.1007/s00706-015-1419-6

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  • DOI: https://doi.org/10.1007/s00706-015-1419-6

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