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|a 10.1002/jcc.27542
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|a eng
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|a Luo, Yuheng
|e verfasserin
|4 aut
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|a Theoretical Study of the Subsequent Decomposition Mechanisms of 1,1-Diamino-2,2-dinitroethene (FOX-7)
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|c 2025
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|a Text
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|a ƒaComputermedien
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|a ƒa Online-Ressource
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|a Date Revised 05.12.2024
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|a published: Print
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|a Citation Status PubMed-not-MEDLINE
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|a © 2024 Wiley Periodicals LLC.
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|a This computational study focuses on the mechanism of the consecutive decomposition of FOX-7 and compares the results with recent experimental study [J. Phys. Chem. A 2023, 127, 7707] under 202 nm photolysis (592 kJ/mol). The mechanisms of forming these compounds, including cyanamide variants (HNCNH and NH2CN), hydroxylamine (NH2OH), nitrosamine (NH2NO), diaminoacetylene (H2NCCNH2), cyanogen (NCCN), water (H2O), ammonia (NH3), urea ((NH2)2CO), hydroxyurea (NH2C(O)NHOH), and formamide (NH2CHO), have only been speculated on without any energetic information previously. This study employed an unsupervised potential energy profile search protocol and ab initio molecular dynamics (AIMD) simulations to identify reaction pathways leading to these compounds. The calculations reveal that although some products (e.g., HNCNH, NH2CN, H2NCCNH2, and NCCN) can be formed via unimolecular decomposition, other products (e.g., NH2OH, NH2NO, H2O, NH3, (NH2)2CO, NH2C(O)NHOH, and NH2CHO) are energetically favored if they are formed via bimolecular recombination between unimolecular decomposition products or a product and a FOX-7 molecule
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|a Journal Article
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|a FOX‐7
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|a energetic materials
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|a reaction dynamics
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|a Yadav, Komal
|e verfasserin
|4 aut
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1 |
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|a Kaiser, Ralf
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Sun, Rui
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 46(2024), 1 vom: 05. Jan., Seite e27542
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
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|g volume:46
|g year:2024
|g number:1
|g day:05
|g month:01
|g pages:e27542
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|u http://dx.doi.org/10.1002/jcc.27542
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