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Density function theory study on energetic nitro-triaziridine derivatives

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Abstract

The series of nitro-triaziridines had been studied as high-energy density compounds at B3LYP/6-311G** and MP2/6-311G** levels by means of density functional theory. The heats of formation (HOFs), bond dissociation energies, and detonation performance had been calculated in detail. It was found that all nitro-triaziridines have high position HOFs, and electron-withdrawing of nitro, the steric hindrance, and abundant N–N bond had positive effect with increasing values of HOFs. The thermodynamic stability is estimated by bond dissociation energy and available free space per molecule in unit cell. The detonation performance had been estimated via Kamlet–Jacobs equation and relative specific, However, two different consequences were obtained for detonation performance. Hence, for nitro-triaziridines derivatives, we assumed that a large number of extra oxygen was produced in combustion reaction or explosive reaction, which was negative for the energy released. Therefore, the oxygen balance must be considered for designing high-energy compounds. We also assumed that the Kamlet–Jacobs equation may not be applicable for the compounds, which was constituted of only oxygen, hydrogen, and nitrogen elements.

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Acknowledgments

This study is supported by the Natural Science Foundation of Shanxi Province (No. 2010021009-2), the Natural Science Foundation of China (No. 20871077), the Research Project Supported by Shanxi Scholarship Council of China (No. 201063), and the Natural Science Foundation of Shanxi Normal University.

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  1. School of Chemistry and Material Science, Shanxi Normal University, Linfen, 041004, China

    Weijie Chi, Butong Li & Haishun Wu

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  1. Weijie Chi
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Correspondence to Butong Li.

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Chi, W., Li, B. & Wu, H. Density function theory study on energetic nitro-triaziridine derivatives. Struct Chem 24, 375–381 (2013). https://doi.org/10.1007/s11224-012-0083-2

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