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Research and Development of High-performance Explosives
Published on: February 20, 2016
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Screening for energetic compounds based on 1,3-dinitrohexahydropyrimidine skeleton and 5-various explosopheres:
Binghui Duan1, Ning Liu2,3, Xianming Lu1,4
1Xi'an Modern Chemistry Research Institute, Xi'an, 710065, People's Republic of China.
Scientific Reports
|October 27, 2020
Summary
New energetic compounds based on 1,3-dinitrohexahydropyrimidine were designed. Introducing electron-withdrawing groups enhanced detonation properties, with -C(NO2)3 showing the best performance, while -ONO2 and -NF2 derivatives offered lower impact sensitivity.
Area of Science:
- Energetic materials science
- Computational chemistry
- Organic synthesis
Background:
- Hexahydropyrimidine skeleton is a versatile platform for energetic materials.
- Electron-withdrawing groups can significantly influence the properties of energetic compounds.
- Understanding structure-property relationships is crucial for designing novel explosives.
Purpose of the Study:
- To design and theoretically evaluate novel 1,3-dinitrohexahydropyrimidine-based energetic compounds.
- To investigate the impact of various explosophores on energetic performance, thermal stability, and impact sensitivity.
- To identify promising candidates for further experimental synthesis and testing.
Main Methods:
- Computational modeling was used to determine geometric and electronic structures.
- Heats of formation (HOFs) were calculated.
- Energetic performance (detonation properties D and P), thermal stability, and impact sensitivity were assessed.
- Bond dissociation energies were analyzed to predict decomposition pathways.
Main Results:
- Twelve novel energetic compounds were designed, incorporating various electron-withdrawing groups.
- Improved heats of formation, densities, and detonation properties were observed with electron-withdrawing substituents.
- The -C(NO2)3 substituted compound exhibited the highest energetic performance (D = 9.40 km s⁻¹, P = 40.20 GPa).
- -ONO2 and -NF2 derivatives showed reduced impact sensitivity.
- Compounds K and L demonstrated excellent detonation properties, good thermal stability, and acceptable impact sensitivity.
Conclusions:
- The study successfully provides theoretical molecular designs for new energetic materials.
- Electron-withdrawing groups are effective in enhancing the performance of hexahydropyrimidine-based explosives.
- Compounds K and L are identified as highly promising energetic materials for experimental validation.
- A synthetic route for compound L was proposed, facilitating future research.
