Developing a new generation of increased energy, stability, and easily applicable N-rich energetic materials to replace RDX and HMX has posed significant challenges over the past decade. This work presents the design and synthesis of a series of novel N-rich energetic materials (N1 to N3 series) based on the triazole–tetrazole system. Among these, the N3 series demonstrates exceptional detonation performance and stability. It is noteworthy that the N3-3 molecule has achieved the best overall performance among N-rich energetic materials, with an onset decomposition temperature of 302 °C and a detonation velocity of 9341 m s⁻¹, which significantly surpasses that of HMX. Additionally, structural studies of the N1 molecule reveal that the positioning effect of the nitro group and steric hindrance within the molecule disrupt the planar characteristics of the triazole–tetrazole system. In contrast, the amino group in the N3 series enhances molecular planarity, facilitating the formation of large conjugated systems and extensive hydrogen bond networks in N-rich energetic materials. This approach effectively enhances the stability of energetic material molecules and offers valuable insights for the development and design of stable N-rich energetic compounds.

中文翻译：

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迈向先进的富氮含能炸药：基于具有大型共轭体系和广泛氢键的四唑和三唑基团


在过去十年中，开发新一代高能量、稳定性和易应用的富氮含能材料来取代 RDX 和 HMX 带来了重大挑战。本工作介绍了一系列基于三唑-四唑体系的新型富氮含能材料 （N1 至 N3 系列） 的设计与合成。其中，N3 系列表现出卓越的爆震性能和稳定性。值得注意的是，N3-3分子在富氮含能材料中取得了最好的综合性能，起始分解温度为302 °C，爆轰速度为9341 m s⁻¹，明显优于HMX。此外，N1 分子的结构研究表明，硝基的定位效应和分子内的空间位阻破坏了三唑-四唑系统的平面特性。相比之下，N3 系列中的氨基增强了分子平面性，促进了在富含 N 的高能材料中形成大型共轭系统和广泛的氢键网络。这种方法有效地增强了含能材料分子的稳定性，并为开发和设计稳定的富含 N 的含能化合物提供了有价值的见解。