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Design and properties of N,N’-linked bis-1,2,4-triazoles compounds as promising energetic materials

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Abstract

N,N’-linked bis-1,2,4-trizaoles compounds substituted with different groups such as -NH2, -NO2, -NHNO2, -OH and -CH(NO2)2 were designed and studied by density functional theory (DFT) at B3LYP/6-311+G(2df, 2p) level. The calculated results of heats of detonation, detonation velocities, detonation pressures, bond dissociation energy and impact sensitivity (h50) indicated that -NO2, -NHNO2 and -CH(NO2)2 groups play an important role in elevating the detonation performances of designed compounds, and -NO2 group play an important role in elevating the thermal stability of designed compounds, and the designed compounds with -NO2 and -NHNO2 groups were less sensitivity than that of -CH(NO2)2 group. The calculated detonation performances, thermal stability and impact sensitivity of designed compounds were compared with those of some classical explosives such as 1,3,5-trinitro-1,3,5-triazinane (RDX) and 1,3,5,7-tetranitro-1,3,5,7-tetrazocane (HMX). The computed results show that 3,5,3’-trinitro-4,4’-bis-1,2,4-triazoles (B3) possess higher detonation performances and thermal stability than that of RDX, but more sensitivity than that of RDX; 3,5,3’,5’-tetradinitromethyl-4,4’-bis-1,2,4-triazoles (E4) possess higher detonation performances than that of RDX, but lower thermal stability and more sensitivity than that of RDX; 3,5,3’,5’-tetranitro-4,4’-bis-1,2,4-triazoles (B4) possess higher detonation performances and thermal stability than that of HMX, but more sensitivity than that of HMX; 3,5,3’,5’-tetranitramine-4,4’-bis-1,2,4-triazoles (C4) possess higher detonation performances than that of HMX, and similar sensitivity to HMX, but lower thermal stability than that of and HMX.

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Authors and Affiliations

  1. School of Materials Science and Engineering, Beijing Institute of Technology, Beijing, China

    Fang Bao, Shaohua Jin, Yi Li, Kun Chen & Lijie Li

  2. Petroleum Department of Chengde Petroleum College, Chengde, China

    Yuping Zhang

Authors
  1. Fang Bao
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  2. Shaohua Jin
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  3. Yi Li
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  4. Yuping Zhang
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  5. Kun Chen
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  6. Lijie Li
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Correspondence to Kun Chen or Lijie Li.

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Bao, F., Jin, S., Li, Y. et al. Design and properties of N,N’-linked bis-1,2,4-triazoles compounds as promising energetic materials. J Mol Model 26, 130 (2020). https://doi.org/10.1007/s00894-020-04371-y

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  • DOI: https://doi.org/10.1007/s00894-020-04371-y

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