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Conjugation in multi-tetrazole derivatives: a new design direction for energetic materials

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Abstract

Multi-tetrazole derivatives with conjugated structures were designed and investigated in this study. Using quantum chemistry methods, the crystal structures, electrostatic potentials (ESPs), multicenter bond orders, HOMO–LUMO energy gaps, and detonation properties of the derivatives were calculated. As expected, these molecules with conjugated structures showed low energies of their crystal structures, molecular layering in their crystals, high average ESPs, high multicenter bond order values, and enhanced detonation properties. The derivative 1,2-di(1H-tetrazol-5-yl)diazene (N2) was predicted to have the best density (1.87 g/cm3), detonation velocity (9006 m/s), and detonation pressure (36.8 GPa) of the designed molecules, while its total crystal energy was low, suggesting that it is relatively stable. Its sensitivity was also low, as the molecular stacking that occurs in its crystal allows external forces to be dissipated into movements of crystal layers. Finally, its multicenter bond order was high, indicating a highly conjugated structure.

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Acknowledgements

The authors gratefully acknowledge the support provided by the National Natural Science Foundation of China (nos. 51374131 and U1530101).

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Authors and Affiliations

  1. School of Chemical Engineering, Nanjing University of Science and Technology, Nanjing, 210094, Jiangsu Province, People’s Republic of China

    Shuyang Sun & Ming Lu

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  1. Shuyang Sun
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  2. Ming Lu
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Correspondence to Ming Lu.

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Sun, S., Lu, M. Conjugation in multi-tetrazole derivatives: a new design direction for energetic materials. J Mol Model 24, 173 (2018). https://doi.org/10.1007/s00894-018-3710-z

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  • DOI: https://doi.org/10.1007/s00894-018-3710-z

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