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Theoretical study on the thermal dissociation of FOX-7 promoted by NO2
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  • Shuhui Yin,
  • Qiong Zhu,
  • Jianyong Liu,
  • Panwang Zhou
Shuhui Yin
Dalian Maritime University

Corresponding Author:[email protected]

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Qiong Zhu
Dalian Maritime University
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Jianyong Liu
Dalian Institute of Chemical Physics
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Panwang Zhou
Shandong University
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1,1-diamino-2,2-dinitroethene (FOX-7) is a novel energetic material with high performance and low sensitivity. In order to deeply understand the reaction mechanism in the initiation “hot spots” of FOX-7 and reveal the growth mechanism of these initiation “hot spots” in the explosion process, the detailed mechanisms of bimolecular reaction of NO2 and FOX-7, as well as the subsequent reactions have been investigated by the quantum chemical calculations. The mechanism of NO2 and FOX-7 bimolecular reaction and the catalytic effect of NO2 were revealed by three key dissociation paths. It is demonstrated that the NO2 molecule plays an important role in promoting the decomposition of the FOX-7 molecule, and the main exothermic pathways were the reactions between oxidizing intermediates (NO, NO2), and reducing intermediates (CO, NH3).
26 Sep 2021Submitted to International Journal of Quantum Chemistry
27 Sep 2021Submission Checks Completed
27 Sep 2021Assigned to Editor
22 Oct 2021Reviewer(s) Assigned
28 Oct 2021Review(s) Completed, Editorial Evaluation Pending
28 Oct 2021Editorial Decision: Revise Minor
07 Nov 20211st Revision Received
11 Nov 2021Submission Checks Completed
11 Nov 2021Assigned to Editor
11 Nov 2021Reviewer(s) Assigned
26 Nov 2021Review(s) Completed, Editorial Evaluation Pending
26 Nov 2021Editorial Decision: Accept