Energetic Salts of 3-Nitro-1,2,4-triazole-5-one, 5-Nitroaminotetrazole, and Other Nitro-Substituted Azoles

详细信息    查看全文

• 作者：Hong Xue ; Haixiang Gao ; Brendan Twamley ; Jean'ne M. Shreeve
• 刊名：Chemistry of Materials
• 出版年：2007
• 出版时间：April 3, 2007
• 年：2007
• 卷：19
• 期：7
• 页码：1731 - 1739
• 全文大小：167K
• 年卷期：v.19,no.7(April 3, 2007)
• ISSN：1520-5002

文摘

Energetic salts comprised of substituted 1,2,4-triazolium and tetrazolium cations and 3-nitro-1,2,4-triazolate-5-one (NTO), 5-nitroimino-tetrazolate, 3-nitro-5-trifluoromethyl-1,2,4-triazolate, 3,5-dinitro-1,2,4-triazolate, 4,5-dinitro-imidazolate, 3,5-dinitro-pyrazolate, and 5-nitro-tetrazolate anions were synthesized and characterized. The structures of 3-amino-1,2,4-triazolium 3-nitro-5-trifluoromethyl-1,2,4-triazolate(6), and 1-propyl-1,2,4-triazolium 5-nitroimino-tetrazolate (20) were confirmed by X-ray analysis. Standardenthalpies of formation were calculated using the computationally feasible DFT(B3LYP) and MP2 methodsin conjunction with an empirical approach based on densities of salts. Cheetah 4.0 was used to calculatedetonation properties. Salts 2, 14, 20, and 21 fall into the ionic liquid class (mp < 100 C).