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摘要
1,2,3,5-噁四嗪环密度为1.60g/cm3,爆速为9.13km/s,爆压为34.36GPa,具有超高能量性能。以 1,2,3,5-噁四嗪的两种同分异构体为主要骨架引入硝氨基、三硝甲基和氟偕二硝甲基等含能基团,设计了新型噁四嗪含能化合物。采用密度泛函理论B3PW91/6-31G(d,p)基组,优化化合物的几何结构,计算化合物的密度、生成焓、爆速、爆压和撞击感度等相关性能参数。计算结果表明,所有化合物的密度均在1.62～2.03g/cm3,爆速均在9.13～10.60km/s,爆压均在34.23G～48.26GPa;化合物的热稳定性较好,大部分化合物键解离能大于230kJ/mol。其中,含有偕氟二硝甲基的化合物表现出优异的综合性能,两种化合物的密度均在1.93g/cm3以上,爆速均在9.89km/s以上,爆压均达到45.26GPa。
Abstract
1,2,3,5-oxazine,with a ring density of 1.60g/cm3,detonation velocity of 9.13km/s and detonation pressure of 34.36GPa,possesses ultra-high energy performance.With two isomers of 1,2,3,5-oxatetrazine as the main skeletons,new energetic compounds of oxatetrazine were designed by introducing nitroamino group,trinitromethyl group and fluorodinitromethyl group.The geometric structures of the compounds were optimized by using density functional theory B3PW91/6-31G (D,P) basis group,and the relevant performance parameters such as density,enthalpy of formation,detonation velocity,detonation pressure and impact sensitivity were calculated.The calculation results showed that the densities of all compounds were in the range of 1.62～2.03g/cm3,the detonation velocities were in the range of 9.13～10.60km/s,and the detonation pressures were in the range of 34.23G～48.26GPa.The thermal stabilities of the compounds were good,and the bond dissociation energies of most compounds were greater than 230kJ/mol.Among them,the compounds containing fluorodinitromethyl exhibited excellent comprehensive properties.The densities of the two compounds exceeded 1.93g/cm3,the detonation velocities were more than 9.89km/s,and the detonation pressures reached 45.26GPa.
关键词
量子化学
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噁四嗪
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分子设计
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性能预测
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撞击感度
Key words
quantum chemistry
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oxatriazole
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molecular design
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performance prediction
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impact sensitivity
噁四嗪的超高能量性能研究[J].
化工新型材料, 2024, 52(1): 178-182 DOI:10.19817/j.cnki.issn1006-3536.2024.01.009
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