以4,6-二硝基苯并连三唑-1-氧化物(DNBTO)为原料,通过复分解、取代、硝化-水解反应设计并合成了未见文献报道的新化合物4,6-二硝基苯并连三唑-3-偕二硝甲基-1-氧化物(TNBTO);采用红外光谱、1H NMR、13C NMR及元素分析等表征了中间体及最终产物的结构;理论计算了TN BTO的密度和生成焓,利用Kamlet-Jacobs方程计算了TN BTO的爆轰性能,其密度为1.81 g·cm-3,爆速为8161.2 m·s-1,爆压为30.2 GPa;利用薄层色谱法跟踪验证了TN BTO的热稳定性,发现TN BTO常温下易分解.%Using 4,6-dinitrobenzotriazol-3-ium-1-oxide (DNBTO) as starting material,4,6-dinitrobenzotdazol-3-dinitromethyl-1-oxide (TNBTO)was firstly designed and synthesized via the reactions of metathesis,substitution and nitration-hydrolysis.The structures of all compounds were characterized by 1 H NMR,13C NMR,IR and element analysis.Based on the theoretical values of densities and heat of formation,the detonation parameters were calculated using Gaussian 09 program and Kamlet-Jacobs equations.Results show that the density of TNBTO is 1.81 g · cm-3,and the heat of formation is 143.7 kJ · mol-1,the detonation velocity and detonation pressure are 8161.2 m · s-1 and 30.2 GPa,respectively.However,thin layer chromatography shows that TNBTO easily decomposes at room temperature,indicating that its stability is relatively poor.
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