Wang Hao-Ran, Zhang Chong, Sun Cheng-Guo, Hu Bing-Cheng, Ju Xue-Hai
School of Chemistry and Chemical Engineering, Nanjing University of Science and Technology, Nanjing, 210094, People's Republic of China.
J Mol Model. 2022 Sep 6;28(10):299. doi: 10.1007/s00894-022-05128-5.
Pentazolate (cyclo-N) salts are nitrogen-rich compounds with great development potential as energetic materials due to their full nitrogen anion. However, the densities of available N salts are generally low, which seriously lowers their performances. It is necessary to screen out cyclo-N salts with high density. To this end, eight new non-metallic cyclo-N salts based on fused heterocycle were designed. -NH, -NO, and -O groups were introduced into the compounds to adjust and improve the detonation performance and impact sensitivity of cyclo-N salts. By theoretical calculations and Hirshfeld surface analyses, the densities, heats of formation, detonation performance, sensitivities, and crystal structures of the title compounds were predicted, and the contribution of hydrogen bond as well as π-π stacking to the stability of cyclo-N salt was revealed. The results indicate that the densities of title compounds are higher than 1.85 g cm, and the sensitivities of these compounds are predicted to be lower than that of HMX. The detonation properties of a (D = 9.47 km s, P = 41.21 GPa) and d (D = 9.44 km s, P = 40.26 GPa) are better than those of HMX. These mean that using fused ring as a cation and introducing proper substituents are an effective method to improve cyclo-N salt's density and balance the detonation performance and sensitivity.
戊唑盐（环 - N）是富含氮的化合物，由于其全氮阴离子，作为含能材料具有巨大的发展潜力。然而，现有的N盐密度普遍较低，这严重降低了它们的性能。有必要筛选出高密度的环 - N盐。为此，设计了八种基于稠合杂环的新型非金属环 - N盐。将 - NH、 - NO和 - O基团引入化合物中，以调节和改善环 - N盐的爆轰性能和撞击感度。通过理论计算和 Hirshfeld 表面分析，预测了标题化合物的密度、生成热、爆轰性能、感度和晶体结构，并揭示了氢键以及π - π堆积对环 - N盐稳定性的贡献。结果表明，标题化合物的密度高于1.85 g/cm³，预测这些化合物的感度低于HMX。a（D = 9.47 km/s，P = 41.21 GPa）和d（D = 9.44 km/s，P = 40.26 GPa）的爆轰性能优于HMX。这意味着使用稠环作为阳离子并引入适当的取代基是提高环 - N盐密度并平衡爆轰性能和感度的有效方法。
