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The Coplanar Family of Bis(nitrotriazoles) Tetrazine and Oxides Based as Energetic Compounds
  • +4
  • Jin Xu,
  • Jinting Wu,
  • Yuhe Jiang,
  • Lian Zeng,
  • Wei Li,
  • Hongbo Li,
  • Jianguo Zhang
Jin Xu
Southwest University of Science and Technology
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Jinting Wu
Southwest University of Science and Technology
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Yuhe Jiang
Southwest University of Science and Technology
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Lian Zeng
Southwest University of Science and Technology
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Wei Li
China Academy of Engineering Physics
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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

Abstract: Searching for energetic materials with balanced detonation performance and sensitivity is the enduring ambition in the evolution of high energy density materials (HEDMs). The coplanar molecular structure of energetic compound has a powerful impact on performance. Herein, the novel compounds of bis(nitrotriazoles) tetrazine (BNTT) was designed and investigated by density functional theory(DFT) method. However, the coplanar BNTT’s oxides would a highlight of molecular design with good balance between superior performance with acceptable sensitivities. Results show that all these designed compounds possess high densities, positive heats of formation, remarkable detonation performance, and acceptable impact sensitivity. In particular, B1-3 possess higher density (ρ=1.97g·cm-3) and exhibits the better balance between detonation performance (Q=1779.83 cal·g-1, D=9.48km·s-1, P=42.01GPa) and sensitivity (h50%=28cm) than RDX. The theoretical study offer that all novel compounds possess acceptable sensitivity. It may be seen as the potential candidates of HEDMs.

Peer review status:ACCEPTED

18 Feb 2020Submitted to International Journal of Quantum Chemistry
18 Feb 2020Submission Checks Completed
18 Feb 2020Assigned to Editor
25 Feb 2020Reviewer(s) Assigned
25 Feb 2020Review(s) Completed, Editorial Evaluation Pending
25 Feb 2020Editorial Decision: Revise Minor
03 Mar 20201st Revision Received
03 Mar 2020Submission Checks Completed
03 Mar 2020Assigned to Editor
06 Mar 2020Reviewer(s) Assigned
04 Apr 2020Review(s) Completed, Editorial Evaluation Pending
06 Apr 2020Editorial Decision: Revise Major
30 Apr 20202nd Revision Received
30 Apr 2020Submission Checks Completed
30 Apr 2020Assigned to Editor
18 May 2020Reviewer(s) Assigned
18 May 2020Review(s) Completed, Editorial Evaluation Pending
18 May 2020Editorial Decision: Revise Minor
29 May 20203rd Revision Received
29 May 2020Assigned to Editor
29 May 2020Submission Checks Completed
02 Jun 2020Reviewer(s) Assigned
02 Jun 2020Review(s) Completed, Editorial Evaluation Pending
02 Jun 2020Editorial Decision: Accept