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Molecular Design of Long Intra-annular Nitrogen Chains:3H-tetrazolo[1,5-d]tetrazole-Based High-Energy-Density Materials
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  • Xiuxiu Zhao,
  • Yingchao Zhang,
  • Congxia Xie,
  • Long Tan
Xiuxiu Zhao
Qingdao University of Science and Technology

Corresponding Author:[email protected]

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Yingchao Zhang
Qingdao University of Science and Technology
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Congxia Xie
Qingdao University of Science and Technology
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Long Tan
Qingdao University of Science and Technology
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Energetic compounds containing long nitrogen chain, have been a research hotspot. Fused heterocycles are stable due to their aromatic systems. The compound obtained by combining long nitrogen chain and fused ring can not only retain good energetic property, but also ensure better stability. This work designed eight fused heterocycle-based energetic compounds, 3H-tetrazolo[1,5-d]tetrazole (1) and its derivatives (2-8), containing a nitrogen chain with seven nitrogen atoms. The HOF, thermal stability, and energetic properties of these compounds were studied by using the DFT method. The results show that the introduction of -NO2, -N3, -NF2, -ONO2, -NHNO2 groups increased the density, HOF, detonation velocity, and detonation pressure greatly. The densities of 3, 5, 7, and 8 fall within the range designated for high-energy-density materials. The calculated detonation velocity of the compounds 3 and 8 are up to 9.86 km s-1 and 9.78 km s-1, which are superior to that of CL-20. The kinetic study of the thermal decomposition mechanism indicates that the N-R bonds maybe not the weakest bonds of these compounds. The tetrazole ring opening of the heterocycle-based energetic compounds, followed by N2 elimination is predicted to be the primary decomposition channel, whether or not they have substituent groups.
03 Feb 2021Submitted to International Journal of Quantum Chemistry
04 Feb 2021Submission Checks Completed
04 Feb 2021Assigned to Editor
10 Feb 2021Reviewer(s) Assigned
27 Feb 2021Review(s) Completed, Editorial Evaluation Pending
01 Mar 2021Editorial Decision: Revise Major
07 Apr 20211st Revision Received
08 Apr 2021Submission Checks Completed
08 Apr 2021Assigned to Editor
13 Apr 2021Reviewer(s) Assigned
07 May 2021Review(s) Completed, Editorial Evaluation Pending
07 May 2021Editorial Decision: Accept