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Computational Investigation and Screening of High-Energy-Density Materials: Based on Nitrogen-Rich 1,2,4,5-tetrazine Energetic Derivatives
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  • Lian Zeng,
  • Yuhe Jiang,
  • Jinting Wu,
  • Hongbo Li,
  • Jianguo Zhang
Lian Zeng
Southwest University of Science and Technology
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Yuhe Jiang
Southwest University of Science and Technology
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Jinting Wu
Southwest University of Science and Technology
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Hongbo Li
Southwest University of Science and Technology
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Jianguo Zhang
Beijing Institute of Technology
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Abstract: In the present work, the geometric structures, the frontier molecular orbitals and the enthalpy of formation (HOF) of thirty six 1, 2, 4, 5-tetrazine derivatives (FTT) were systematically studied by using the B3LYP/6-311+G* method of density functional theory. Meanwhile, we also predicted the stability, detonation properties and thermodynamic properties of all FTT compounds. Results showed that all compounds have superior enthalpy of formation far exceeding that of common explosives RDX and HMX, ranging from 859kJ·mol-1-1532kJ·mol-1. In addition, the detonation performance (Q = 1426cal·g-1 -1804cal·g-1; P = 29.54GPa - 41.84GPa; D = 8.02km·s-1 - 9.53km·s-1), which is superior to TATB and TNT. It is also concluded that the introduction of coordination oxygen on the tetrazine ring can improve the HOF, density and detonation performance of the title compound, and -NH-NH- bridge and -NHNO2 group are also the perfect combination to increase these values. In view of stability, because of the fascinating performance of D3 (ρ =1.89g·cm-3; D = 9.38km·s-1; P = 40.13GPa),E3(ρ = 1.87g·cm-3; D = 9.19km·s-1; P = 38.35GPa), F1 (ρ = 1.87g·cm-3; D = 9.42km·s-1; P = 40.23GPa) and F3 (ρ= 1.92g·cm-3; D = 9.53km·s-1; P = 41.84GPa), makes them very attractive to be chosen as HEDMs.

Peer review status:IN REVISION

09 Mar 2021Submitted to International Journal of Quantum Chemistry
10 Mar 2021Assigned to Editor
10 Mar 2021Submission Checks Completed
19 Mar 2021Reviewer(s) Assigned
30 Mar 2021Review(s) Completed, Editorial Evaluation Pending
09 Apr 2021Editorial Decision: Revise Major
20 Apr 20211st Revision Received