Regulating the melting point by non-covalent interaction toward a promising insensitive melt-castable energetic material: 1,2-Difluoro-4,5-dinitrobenzene

Li, Yunlu; Xue, Mei; Sun, Bangjin; Tu, Zhenlong; Wang, Xinzhong

doi:10.1016/j.cjsc.2022.100002

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Cited by 3 publications

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“…For instance, ONC exhibits a thermal decomposition temperature of approximately 200 °C, whereas HNIW surpasses 240 °C. 28 Additionally, an increase in the number of nitro groups on the skeleton resulted in a corresponding decrease in the HOMO and LUMO energy of the respective molecules. However, Δ E did not show consistent trends.…”

Section: Resultsmentioning

confidence: 99%

Touching the density limits of energetic materials by molecular design

Li,

Wang,

Xue

2023

New J. Chem.

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Section: Resultsmentioning

confidence: 99%

Touching the density limits of energetic materials by molecular design

Li,

Wang,

Xue

2023

New J. Chem.

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Alkylation of low eutectic energy-containing carrier molecules: Design and synthesis

Song,

Qiao,

Chen

et al. 2024

Molecular Crystals and Liquid Crystals

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Polynitrobenzene Derivatives, Containing -CF3, -OCF3, and -O(CF2)nO- Functional Groups, as Candidates for Perspective Fluorinated High-Energy Materials: Theoretical Study

Tamuliene,

Sarlauskas

2024

Energies

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We performed a theoretical investigation of the fluorinated compounds’ morphology and stability. The research was conducted using the widely adopted DFT approach, specifically the B3LYP method and the cc-pVTZ basis set, aiming to design high-energy materials that exhibit low sensitivity, toxicity, instability, and reduced proneness to decomposition or degradation over a short period. In the paper, we presented the investigation results for the compounds whose total energy is the lowest. Their thermal and chemical stability was evaluated based on stability indicators such as cohesion, chemical hardness, and softness. The oxygen–fluorine balance is assessed to determine the sensitivity of these advanced materials. The density, detonation pressure, and velocity of the selected conformers were theoretically obtained to reveal the influence of -CF3, -OCF3, and cyclic -O(CF2)nO- fragments on the energetic properties of nitroaromatics as well as their stability and resistance to shock stimuli. The results enable the prediction of advanced energetic materials that achieve a favorable balance between power and stability. Based on the results achieved, we put forward CF3N2, OCF3N2, C2F6N2, 1CF2N2/O2CF2N2, and 2CF4N2/O2C2F4N2 for practical usage because these compounds possess greater stability compared to tetryl and better explosive properties than TNT.

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Regulating the melting point by non-covalent interaction toward a promising insensitive melt-castable energetic material: 1,2-Difluoro-4,5-dinitrobenzene

Cited by 3 publications

References 29 publications

Touching the density limits of energetic materials by molecular design

Touching the density limits of energetic materials by molecular design

Alkylation of low eutectic energy-containing carrier molecules: Design and synthesis

Polynitrobenzene Derivatives, Containing -CF3, -OCF3, and -O(CF2)nO- Functional Groups, as Candidates for Perspective Fluorinated High-Energy Materials: Theoretical Study

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