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Theoretical calculation of nitro-1-(2,4,6-trinitrophenyl)-1H-azoles energetic compounds
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  • Zhibin Qi,
  • Yong Lu,
  • Rui-Jun Gou,
  • Shu-Hai Zhang
Zhibin Qi
North University of China

Corresponding Author:qzbin1997@sina.com

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Yong Lu
North University of China
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Rui-Jun Gou
North University of China
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Shu-Hai Zhang
North University of China
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Abstract

In order to study the properties of new energetic compounds formed by introducing nitroazoles into 2,4,6-trinitrobezene, the density, heat of formation and detonation properties of 36 nitro-1-(2,4,6-trinitrobenzene)-1H-azoles energetic compounds are studied by density functional theory, and their stability and melting point are predicted. The results show that most of target compounds have good detonation properties and stability. And it is found that nitro-1-(2,4,6-Trinitrophenyl)-1H-pyrrole compounds and nitro-1-(2,4,6-trinitropenyl)-1H-Imidazole compounds have good thermal stability, and their weakest bond is C-NO2 bond, the bond dissociation energy of the weakest bond is 222 kJ mol-1-238 kJ mol-1 and close to TNT (235 kJ mol-1). The weakest bond of the other compounds may be the C-NO2 bond or the N-N bond, and the strength of the N-N bond is related to the nitro group on azole ring.
21 Dec 2021Submitted to International Journal of Quantum Chemistry
23 Dec 2021Submission Checks Completed
23 Dec 2021Assigned to Editor
05 Jan 2022Reviewer(s) Assigned
05 Jan 2022Review(s) Completed, Editorial Evaluation Pending
05 Jan 2022Editorial Decision: Revise Minor
12 Jan 20221st Revision Received
27 Jan 2022Assigned to Editor
27 Jan 2022Submission Checks Completed
27 Jan 2022Reviewer(s) Assigned
20 Mar 2022Review(s) Completed, Editorial Evaluation Pending
21 Mar 2022Editorial Decision: Revise Minor
01 Apr 20222nd Revision Received
02 Apr 2022Assigned to Editor
02 Apr 2022Submission Checks Completed
02 Apr 2022Reviewer(s) Assigned
28 Apr 2022Review(s) Completed, Editorial Evaluation Pending
10 May 2022Editorial Decision: Revise Major
23 Jun 20223rd Revision Received
24 Jun 2022Assigned to Editor
24 Jun 2022Submission Checks Completed
24 Jun 2022Reviewer(s) Assigned
10 Aug 2022Review(s) Completed, Editorial Evaluation Pending
10 Aug 2022Editorial Decision: Revise Minor
21 Aug 20224th Revision Received
22 Aug 2022Submission Checks Completed
22 Aug 2022Assigned to Editor
22 Aug 2022Reviewer(s) Assigned
22 Aug 2022Review(s) Completed, Editorial Evaluation Pending
22 Aug 2022Editorial Decision: Accept
07 Sep 2022Published in International Journal of Quantum Chemistry. 10.1002/qua.27012