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Thermochemical and detonation performance of boron-nitride analogues of organic azides and benzotrifuroxan as novel high energetic nitrogen-rich precursors

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Abstract

Structural and thermochemical properties of boron-nitride analogues of organic azides and benzotrifuroxan, as novel high energetic nitrogen-rich precursors, were studied using M06-2X/6-311G(d,p) and B3LYP/6-311G(d,p) density functional methods. The influence of azido (N3) group was investigated for the stability, molecular volume, molecular surface area, crystal density, positive, negative and total average potentials, variances, average deviation and electrostatic balance parameter on the molecular surface. It was found that crystal density and enthalpy of sublimation of azidoborazines are distinctly augmented by increasing the numbers of azido substituents. Meanwhile, the stability of these compounds decreases significantly. The B-substituted azidoborazines are more stable than N-substituted ones. Crystal densities of B-substituted di- and triazidoborazines are also larger than N-substituted compounds. Since the condensed-phase enthalpies of formation of azidoborazines are more positive than nitro and nitraminoborazines, these compounds have greater detonation performance. Detonation pressure and velocity of both triazidotrinitroborazines and boron-nitride analogue of benzotrifuroxan are larger than 2,4,6-trinitrotoluene (TNT). Detonation performances of these compounds are also between cyanuric triazide and triazidotrinitrobenzene.

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Acknowledgments

We would like to thank the research committee of Malek-ashtar University of Technology (MUT) for supporting this work.

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Authors and Affiliations

  1. School of Chemistry, Damghan University, Damghan, Iran

    Mehdi Zamani

  2. Department of Chemistry, Malek-ashtar University of Technology, Shahin-Shahr, P.O. Box 83145/115, Iran

    Mehdi Zamani & Mohammad Hossein Keshavarz

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  1. Mehdi Zamani
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Correspondence to Mohammad Hossein Keshavarz.

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Zamani, M., Keshavarz, M.H. Thermochemical and detonation performance of boron-nitride analogues of organic azides and benzotrifuroxan as novel high energetic nitrogen-rich precursors. J IRAN CHEM SOC 12, 1077–1087 (2015). https://doi.org/10.1007/s13738-014-0568-6

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