According to the fact that 5-nitro-3-trinitromethyl-1H-1,2,4 triazole (NTNMT) is a successful, good explosive, energetic groups such as -CH3, -NH2, -NHNO2, -NO2, -ONO2, -NF2, -CN, -NC, -N3 groups were introduced into NTNMT and their oxygen balance was at about zero. The energetic properties, detonation performance, and sensitivity were studied at the B3LYP/6-31G** level of density functional theory to seek for possible high energy density compounds. The effects of substituent groups on heat of formation (HOF), density ρ, detonation velocity D, detonation pressure P, detonation energy Q, and sensitivity (evaluated using oxygen balance OB, the nitro group charges -QNO2, and bond dissociation energies BDE were studied and discussed. The order of contribution of the substituent groups to ρ, D, and P was -NF2 > -ONO2 > -NO2 > -NHNO2 > -N3 > -NH2 > -NC > -CN > -CH3; while to HOF is -N3 > -NC > -CN > -NO2 > -NF2 > -ONO2 > -NH2 > -NHNO2 > -CH3. The trigger bonds in the pyrolysis process for NTNMT derivatives may be N-NO2, N-NH2, N-NHNO2, C-NO2, or O-NO2 varying with the attachment of different substituents. Results show that NTNMT-NHNO2, -NH2, -CN, and -NC derivatives have high detonation performance and good stability. In a word, the oxygen balance at about zero strategy in this work offers new routes for the improvement in properties and stabilities of energetic materials. In the present paper, several 5-nitro-3-trinitromethyl-1H-1,2,4 triazole (NTNMT) derivatives were designed. Their energetic properties, detonation performance, and sensitivity were studied at the B3LYP/6-31G** level of density functional theory (DFT) to seek for possible high energy density compounds (HEDCs). The different substituents have some changes in the influence on heat of formation (HOF), density ρ, detonation velocity D, detonation pressure P, detonation energy Q, and sensitivity. In a word, the oxygen balance at about zero strategy in this work offers new routes for the improvement in properties and stabilities of energetic materials.

中文翻译：

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5-nitro-3-trinitromethyl-1H-1,2,4-triazole 及其衍生物作为含能材料的设计与探索。

根据 5-nitro-3-trinitromethyl-1H-1,2,4 triazole (NTNMT) 是一种成功的、良好的爆炸性、高能基团，如 -CH3、-NH2、-NHNO2、-NO2、-ONO2， -NF2、-CN、-NC、-N3 基团被引入NTNMT，它们的氧平衡大约为零。在密度泛函理论的 B3LYP/6-31G** 水平上研究了能量特性、爆轰性能和灵敏度，以寻找可能的高能量密度化合物。取代基对生成热 (HOF)、密度 ρ、爆轰速度 D、爆轰压力 P、爆轰能量 Q 和灵敏度（使用氧平衡 OB、硝基电荷 -QNO2 和键解离能 BDE 评估）的影响为研究讨论了取代基对ρ、D、P的贡献顺序为-NF2 > -ONO2 > -NO2 > -NHNO2 > -N3 > -NH2 > -NC > -CN > -CH3；而 HOF 是 -N3 > -NC > -CN > -NO2 > -NF2 > -ONO2 > -NH2 > -NHNO2 > -CH3。NTNMT衍生物在热解过程中的触发键可以是N-NO2、N-NH2、N-NHNO2、C-NO2或O-NO2，随着不同取代基的连接而变化。结果表明，NTNMT-NHNO2、-NH2、-CN和-NC衍生物具有较高的爆轰性能和良好的稳定性。总之，这项工作中的氧平衡接近零策略为提高含能材料的性能和稳定性提供了新的途径。本文设计了几种 5-nitro-3-trinitromethyl-1H-1,2,4 triazole (NTNMT) 衍生物。它们的能量特性、爆轰性能、在密度泛函理论 (DFT) 的 B3LYP/6-31G** 水平上研究了灵敏度和灵敏度，以寻找可能的高能量密度化合物 (HEDC)。不同取代基对地层热(HOF)、密度ρ、爆速D、爆压P、爆轰能量Q和灵敏度的影响有一定的变化。总之，这项工作中的氧平衡接近零策略为提高含能材料的性能和稳定性提供了新的途径。