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Energetic Windmill: Computational insight into planar guanidine-based nitroazole-substituted compounds as energetic materials
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  • Jingru Li,
  • Zujia Lu,
  • Bokun Li,
  • Hao Wu,
  • Jiaxuan Wu,
  • Jianguo Zhang
Jingru Li
Beijing Institute of Technology
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Zujia Lu
Beijing Institute of Technology
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Bokun Li
Beijing Institute of Technology
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Hao Wu
Beijing Institute of Technology
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Jiaxuan Wu
Beijing Institute of Technology
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Jianguo Zhang
Beijing Institute of Technology
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Abstract

In this work, we designed a series of energetic materials with a windmill-like structure based on guanidine and nitroazole, and optimized them at the B3LYP/6-311G** level using density functional theory (DFT). According to the optimization results, 6 molecules with planar structures were screened out from 28 molecules and their regularities were summarized. We calculated their geometry, natural bond orbital (NBO) charge, frontier molecular orbital, molecular surface electrostatic potential, and thermochemical parameters. In addition, their properties such as density, enthalpy of formation, detonation velocity, detonation pressure and impact sensitivity are also predicted. The result shows that this series of compounds is a promising new type of energetic material, especially compound 1 has superior detonation velocity and detonation pressure (D=9720m/s, P=41.9GPa).

Peer review status:Published

19 Aug 2021Submitted to International Journal of Quantum Chemistry
20 Aug 2021Assigned to Editor
20 Aug 2021Submission Checks Completed
26 Aug 2021Reviewer(s) Assigned
Dec 2021Published in Computational and Theoretical Chemistry volume 1206 on pages 113485. 10.1016/j.comptc.2021.113485