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

IF 3.4 3区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY
Yuheng Luo, Komal Yadav, Ralf Kaiser, Rui Sun
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引用次数: 0

Abstract

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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来源期刊
CiteScore
6.60
自引率
3.30%
发文量
247
审稿时长
1.7 months
期刊介绍: This distinguished journal publishes articles concerned with all aspects of computational chemistry: analytical, biological, inorganic, organic, physical, and materials. The Journal of Computational Chemistry presents original research, contemporary developments in theory and methodology, and state-of-the-art applications. Computational areas that are featured in the journal include ab initio and semiempirical quantum mechanics, density functional theory, molecular mechanics, molecular dynamics, statistical mechanics, cheminformatics, biomolecular structure prediction, molecular design, and bioinformatics.
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