Theoretical calculation on the interaction mechanism between 2,6‐diamino‐3,5‐dinitropyrazine‐1‐oxide and ammonium perchlorate

The possible molecular packing of energetic LLM‐105:oxidant cocrystals was simulated by Monte Carlo method. Then the crystal structure, electronic properties, intermolecular interactions, and detonation properties of the most stable LLM‐105:oxidant cocrystals (LLM‐105:H2O2, LLM‐105:HNO3 and LLM‐105:HClO4) were systematically studied by periodic density functional theory. The effects of the oxidant molecules on the crystal properties of LLM‐105 were discussed. The type and number of hydrogen bonds increase in the cocrystals compared with the LLM‐105 crystal. The band gaps of the LLM‐105: oxidant cocrystals are larger than that of the LLM‐105 crystal. Besides, the oxidant molecules mainly contribute to the valence band maxima. In the LLM‐105: oxidant cocrystals, the O⋯O interactions increase from H2O2 to HClO4, while the H⋯O interactions weaken. The interactions of H⋯O, N⋯O, O⋯O, and C⋯O type interactions are the main driving force for the formation of the LLM‐105: oxidant cocrystals. The LLM‐105:oxidant cocrystals have better detonation performance than the LLM‐105 crystal. Our results show that the cocrystals composed of the explosive molecule and oxidant molecules are very promising candidates for new energetic materials.

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Preparation and properties of DAP-4@LLM-105 micro-nano core–shell structures

Liu,

Wang,

et al. 2024

J Therm Anal Calorim

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Theoretical calculation on the interaction mechanism between 2,6‐diamino‐3,5‐dinitropyrazine‐1‐oxide and ammonium perchlorate

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References 36 publications

Theoretical investigation on intermolecular interactions, co-crystal structure, thermal decomposition mechanism, and shock properties of 3-nitro-1,2,4-triazol-5-one (NTO) and ammonium perchlorate

Theoretical investigation on intermolecular interactions, co-crystal structure, thermal decomposition mechanism, and shock properties of 3-nitro-1,2,4-triazol-5-one (NTO) and ammonium perchlorate

Prediction of the crystal structure and properties of energetic LLM‐105:oxidant cocrystals: A theoretical study

Preparation and properties of DAP-4@LLM-105 micro-nano core–shell structures

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