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Theoretical studies on the structures, densities, detonation properties and pyrolysis mechanism of energetic compounds containing pyridine ring

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Abstract

Density function theory has been employed to study a series of compounds containing pyridine ring at the B3LYP/6-31G* level. Detonation performance was evaluated by using the Kamlet–Jacobs equations based on the calculated densities and heats of formation. Some compounds have high densities (ca. 1.9 g cm−3) and good performance (detonation velocities over 9 km s−1, detonation pressures about 39 GPa) and may be the potential candidates of high energy density materials. The thermal stability and the pyrolysis mechanism of the title compounds were investigated by the bond dissociation energies and the impact sensitivity predicted. Solvent effect has been investigated and it makes the title compounds more stable in solutions.

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Acknowledgment

Thanks to the National Natural Science Foundation of China (NSAF Grant No. 11076017) for supporting this project.

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Authors and Affiliations

  1. Department of Chemistry, Nanjing University of Science and Technology, Nanjing, 210094, China

    Hui Liu, Hongchen Du, Guixiang Wang & Xuedong Gong

Authors
  1. Hui Liu
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  2. Hongchen Du
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  3. Guixiang Wang
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  4. Xuedong Gong
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Correspondence to Xuedong Gong.

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Liu, H., Du, H., Wang, G. et al. Theoretical studies on the structures, densities, detonation properties and pyrolysis mechanism of energetic compounds containing pyridine ring. Struct Chem 23, 479–486 (2012). https://doi.org/10.1007/s11224-011-9896-7

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  • DOI: https://doi.org/10.1007/s11224-011-9896-7

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