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Combination of 1,2,4-Oxadiazolone and Pyrazole for the Generation of Energetic Materials with Relatively High Detonation Performance and Good Thermal Stability
Crystal Growth & Design ( IF 3.2 ) Pub Date : 2024-06-24 , DOI: 10.1021/acs.cgd.4c00487 Chungui Xue 1 , Jie Tang 1 , Caijin Lei 1 , Chuan Xiao 2 , Guangbin Cheng 1 , Hongwei Yang 1
Crystal Growth & Design ( IF 3.2 ) Pub Date : 2024-06-24 , DOI: 10.1021/acs.cgd.4c00487 Chungui Xue 1 , Jie Tang 1 , Caijin Lei 1 , Chuan Xiao 2 , Guangbin Cheng 1 , Hongwei Yang 1
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Oxadiazoles are the satisfactory structural units of energetic materials due to high densities. However, the practical use of most oxadiazole compounds in energetic materials is limited by their low thermal decomposition temperature (<180 °C). In this work, 3-(3-nitro-1H-pyrazol-4-yl)-1,2,4-oxadiazol-5(4H)-one (6) with relatively high detonation performance (Dv = 8315 m s–1; P = 29.22 GPa) and good thermal stability (Td = 275.9 °C) has been successfully synthesized by the introduction of a pyrazole backbone into the oxadiazole skeleton, which is better than HNS (Dv = 7612 m·s –1; P = 24.3 GPa). In addition, compound 6 was synthesized using a green, low-toxicity three-step process (cyclization, amination, and hydrolysis) rather than highly toxic cyanogen bromide. To investigate the correlation between the structure and stability of compound 6, calculations of Hirshfeld surface analysis, 2D-fingerprint plots, and electrostatic potentials were performed. This provides a guide to synthesizing energetic materials with high detonation and good thermal stability.
中文翻译：
1,2,4-恶二唑酮和吡唑组合用于生成具有较高爆轰性能和良好热稳定性的含能材料
恶二唑由于密度高而成为含能材料的令人满意的结构单元。然而，大多数恶二唑化合物在含能材料中的实际应用受到其低热分解温度（<180℃）的限制。本工作中，3-(3-硝基-1H-吡唑-4-基)-1,2,4-恶二唑-5(4H)-酮(6)具有较高的爆轰性能(D v ; P = 29.22 GPa) 和良好的热稳定性 (T d = 275.9 °C) ，优于 HNS (D v = 7612 m·s –1 ; P = 24.3 GPa)。此外，化合物6是采用绿色、低毒的三步工艺（环化、胺化和水解）合成的，而不是使用剧毒的溴化氰。为了研究化合物 6 的结构和稳定性之间的相关性，进行了赫什菲尔德表面分析、二维指纹图和静电势的计算。这为合成具有高爆轰和良好热稳定性的含能材料提供了指导。
更新日期：2024-06-24
中文翻译：
1,2,4-恶二唑酮和吡唑组合用于生成具有较高爆轰性能和良好热稳定性的含能材料
恶二唑由于密度高而成为含能材料的令人满意的结构单元。然而，大多数恶二唑化合物在含能材料中的实际应用受到其低热分解温度（<180℃）的限制。本工作中，3-(3-硝基-1H-吡唑-4-基)-1,2,4-恶二唑-5(4H)-酮(6)具有较高的爆轰性能(D v ; P = 29.22 GPa) 和良好的热稳定性 (T d = 275.9 °C) ，优于 HNS (D v = 7612 m·s –1 ; P = 24.3 GPa)。此外，化合物6是采用绿色、低毒的三步工艺（环化、胺化和水解）合成的，而不是使用剧毒的溴化氰。为了研究化合物 6 的结构和稳定性之间的相关性，进行了赫什菲尔德表面分析、二维指纹图和静电势的计算。这为合成具有高爆轰和良好热稳定性的含能材料提供了指导。
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