Initial decomposition pathways of 1,1-diamino-2,2-dinitroethylene (α-FOX-7) in the condensed phase

Yadav, Komal; Luo, Yuheng; Kaiser, Ralf I.; Sun, Rui

doi:10.1039/d4cp00001c

Phys. Chem. Chem. Phys.

2024

DOI: 10.1039/d4cp00001c

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Initial decomposition pathways of 1,1-diamino-2,2-dinitroethylene (α-FOX-7) in the condensed phase

Komal Yadav,

Yuheng Luo,

Ralf I. Kaiser

et al.

Abstract: The initial decomposition pathways of α-FOX-7 in the condensed phase (crystal) were investigated exploiting density functional theory. The calculations were carried out using three FOX-7 systems with increasing complexity from...

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Theoretical Study of the Subsequent Decomposition Mechanisms of 1,1‐Diamino‐2,2‐dinitroethene (FOX‐7)

Luo,

Yadav,

Kaiser

et al. 2024

J Comput Chem

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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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Theoretical Study of the Subsequent Decomposition Mechanisms of 1,1‐Diamino‐2,2‐dinitroethene (FOX‐7)

Luo,

Yadav,

Kaiser

et al. 2024

J Comput Chem

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show abstract

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Initial decomposition pathways of 1,1-diamino-2,2-dinitroethylene (α-FOX-7) in the condensed phase

Abstract: The initial decomposition pathways of α-FOX-7 in the condensed phase (crystal) were investigated exploiting density functional theory. The calculations were carried out using three FOX-7 systems with increasing complexity from...

Cited by 1 publication

References 58 publications

Theoretical Study of the Subsequent Decomposition Mechanisms of 1,1‐Diamino‐2,2‐dinitroethene (FOX‐7)

Theoretical Study of the Subsequent Decomposition Mechanisms of 1,1‐Diamino‐2,2‐dinitroethene (FOX‐7)

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