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Computational insight into polynitromethyl- and polydifluoroaminomethyl-substituted energetic derivatives of 2,3-dihydro pyrazino [2,3-e] [1, 2, 3, 4] tetrazine

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Abstract

A series of energetic polynitromethyl and polynitromethyl substituents were designed and then incorporated into 2,3-dihydro pyrazino [2,3-e] [1, 2, 3, 4] tetrazine molecule. The heat of formations, frontier molecular orbitals, electronic densities, electrostatic potentials, thermal stability, and impact sensitivity of the designed compounds were predicted by density functional theory. Most of the title compounds possess excellent comprehensive performance, that is, large densities (1.90 to 2.35 g cm−3), high detonation velocities (9.00 to 13.02 km s−1), and high detonation pressures (40.00 to 85.41 GPa). Due to their good detonation properties, suitable thermal stability, and other properties, 10 compounds (A2, A3, A6, B3, B6, C6, D3, D6, E3, and E6) were screened as the potential high-energy density compounds. The results and the ideas of molecular design proposed in this work are expected to assist the experimental researchers in the synthesis of new fluorine- and oxygen-rich high-energy density compounds.

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Funding

This work was supported by the National Natural Science Foundation of China (Grant No. 21773119) and Science Challenging Program (No. TZ2016001).

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  1. Department of Chemistry, Institute for Computation in Molecular and Materials Science, Nanjing University of Science and Technology, 200 Xiaolingwei Street, Nanjing, 210094, China

    Raza Ullah Khan & Weihua Zhu

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  1. Raza Ullah Khan
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  2. Weihua Zhu
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Correspondence to Weihua Zhu.

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Khan, R.U., Zhu, W. Computational insight into polynitromethyl- and polydifluoroaminomethyl-substituted energetic derivatives of 2,3-dihydro pyrazino [2,3-e] [1, 2, 3, 4] tetrazine. J Mol Model 26, 78 (2020). https://doi.org/10.1007/s00894-020-4346-3

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