■结构,机械,电子,振动,通过密度泛函理论研究了新型高能低灵敏度的5,5'-二硝基氨基-3,3'-偶氮-恶二唑4,7-二氨基吡啶并[4,5-c]呋喃盐的氢键性质。计算的振动特性表明,低频模式主要由-NO2组的振动贡献,高频模式主要由-NH2基团的振动和使阳离子质子化的N7-H3键贡献。此外,据分析,第一个键断裂可能是N-NO2键。计算的氢键性质表明,水分子与阳离子之间的氢键为N7-H3...O5(1.563µ),这是所有氢键中最短的氢键。这种非常短的氢键的存在使N7-H3和H6-O5键在高频下抗破坏,强调氢键在稳定含能材料结构中的关键作用。鉴于缺乏电子的实验和理论数据,机械,到目前为止,材料的振动特性,我们的计算为高能量和低灵敏度的离子盐提供了有价值的理论见解。
■所有计算均基于密度泛函理论(DFT)进行,并在CASTEP代码中实现。利用保模伪势来描述平面波扩展函数,而广义梯度近似(GGA)内的PBE函数用于表征交换相关相互作用。此外,色散校正采用Grimme的DFT-D方法。
UNASSIGNED: The structure, mechanical, electronic, vibration, and hydrogen bonding properties of a novel high-energy and low-sensitivity 5, 5\'-dinitroamino-3, 3\'-azo-oxadiazole 4, 7-diaminopyridazino [4, 5-c] furoxan salt have been studied by density functional theory. The calculated vibrational properties show that the low-frequency mode is mainly contributed by the vibration of the -NO2 group, and the high-frequency mode is mainly contributed by the vibration of the -NH2 group and the N7-H3 bond which protonates the cation. In addition, it is analyzed that the first bond to break may be the N-NO2 bond. The calculated hydrogen bond properties indicate that the hydrogen bond between water molecules and cations is N7-H3… O5 (1.563 Å), which is the shortest hydrogen bond among all hydrogen bonds. The presence of this exceptionally short hydrogen bond renders the N7-H3 and H6-O5 bonds resistant to disruption at high frequencies, underscoring the pivotal role of hydrogen bonding in stabilizing the structure of energetic materials. Given the absence of experimental and theoretical data on the electronic, mechanical, and vibrational properties of the material thus far, our calculations offer valuable theoretical insights into the ionic salts of high energy and low sensitivity.
UNASSIGNED: All calculations have been carried out based on density functional theory (DFT) and implemented in the CASTEP code. The mode-conserving pseudopotential is utilized to describe the plane wave expansion function, while the PBE functional within the generalized gradient approximation (GGA) is employed to characterize the exchange-correlation interaction. Additionally, dispersion correction is applied using Grimme\'s DFT-D method.