摘要/Abstract

设计了一系列双（3，4，5-取代吡唑基）甲烷衍生物作为高能量密度材料的候选物.用密度泛函理论研究了它们的生成热、电子结构、能量特性和热稳定性.二氟氨基能增加目标化合物的电子结构、密度和爆轰性能的能隙.其中二[3，5-双（二氟氨基）-4-硝基吡唑]甲烷（C₂）显示了优异的潜在高能量密度材料的性能，其晶体密度（2.11 g/cm³）、冲击感度（h₅₀，6.8 J）均高于六硝基六氮杂异伍兹烷（CL-20），而爆速（9.80 km/s）和爆压（46.62 GPa）与CL-20非常接近.
关键词: 双(3,4,5-取代吡唑基)甲烷衍生物, 高能量密度材料, 密度泛函理论, 生成热, 爆轰性能, 键解离能
A series of bis(3,4,5-substituted pyrazolyl)methane derivatives were designed as candidates of high energy density materials (HEDMs). The heats of formation (HOFs), electronic structure, energetic properties and thermal stabilities were studied using density functional theory (DFT) method. The difluoroamino groups could increase energy gaps of electronic structure, density and detonation properties among the title compounds. Bis[3,5-bis(difluoroamino)-4-nitropyrazolyl]methane (C₂) had excellent properties of potential HEDM. Its crystal density (ρ, 2.11 g/cm³) and impact sensitivity (h₅₀, 6.8 J) were even higher than those of hexanitrohexaazaisowurtzitane (CL-20), meanwhile its detonation velocity (D, 9.80 km/s) and detonation pressure (P, 46.62 GPa) were very close to CL-20.
Key words: bis(3,4,5-substituted pyrazolyl)methane derivatives, high energy density materials, density functional theory, heats of formation, detonation properties, bond dissociation energy


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