ABSTRACT In recent years, the exploration of a practical strategy for novel energetic molecules with high energy and low sensitivity is very desirable but highly challenging. Novel ionic energetic molecules have attracted much attention in this area due to their prominent advantages including low sensitivities, high thermal stability, and excellent energy performances. Herein, five different ionic energetic molecules based on new monovalent and divalent 4-oxyl-3,5-dinitropyrazolate moieties with enhanced oxygen balance have been synthesized, characterized and evaluated as potential high-energy materials. Thermal stability, sensitivities and energy output test were measured and studied in detail. The heats of formation and energetic parameters were calculated by using Gaussian 09 suite of programs and EXPLO 5 code. The results suggest that all as-prepared new molecules exhibit good thermal stability with high decomposition temperature (3, 231°C; 5, 160°C; 6, 185°C; 7, 180°C; 8, 213°C), and relative low sensitivity (IS > 20 J, FS = 324 N). Inheriting the significant oxygen content of monovalent and divalent 4-oxyl-3,5-dinitropyrazolate moieties, they also possess good energy properties (v D = 8238 ~ 9208 m s−1, P = 26.8 ~ 36.7 GPa, V o = 481.8 ~ 959.4 L kg−1), which make them competitive high-energy materials. Graphical Abstract

中文翻译：

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源自新的单价和二价 4-oxyl-3,5-dinitropyrazolate 部分的新型高能离子分子

摘要 近年来，探索具有高能量和低灵敏度的新型高能分子的实用策略是非常可取的，但也极具挑战性。新型离子高能分子以其低灵敏度、高热稳定性和优异的能量性能等突出优点在该领域引起了广泛关注。在此，基于新的单价和二价 4-oxyl-3,5-dinitropyrazolate 部分的具有增强的氧平衡的五种不同离子能量分子已被合成、表征和评估为潜在的高能材料。对热稳定性、灵敏度和能量输出测试进行了详细的测量和研究。使用 Gaussian 09 程序套件和 EXPLO 5 代码计算形成热和能量参数。结果表明，所有制备的新分子都表现出良好的热稳定性和高分解温度（3, 231°C; 5, 160°C; 6, 185°C; 7, 180°C; 8, 213°C），和相对较低的灵敏度（IS > 20 J，FS = 324 N）。继承了单价和二价 4-oxyl-3,5-dinitropyrazolate 部分的显着氧含量，它们还具有良好的能量特性（v D = 8238 ~ 9208 ms-1，P = 26.8 ~ 36.7 GPa，V o = 481.8 ~ 959.4 L kg−1)，这使它们成为具有竞争力的高能材料。图形概要 它们还具有良好的能量特性（v D = 8238 ~ 9208 ms−1，P = 26.8 ~ 36.7 GPa，V o = 481.8 ~ 959.4 L kg−1），使其成为具有竞争力的高能材料。图形概要 它们还具有良好的能量特性（v D = 8238 ~ 9208 ms−1，P = 26.8 ~ 36.7 GPa，V o = 481.8 ~ 959.4 L kg−1），使其成为具有竞争力的高能材料。图形概要