【作者】 王锡杰； 尉涛； 廉鹏； 周诚；

【Author】 WANG Xi-jie;YU Tao;LIAN Peng;ZHOU Cheng;Xi’an Modern Chemistry Research Institute;

【机构】 西安近代化学研究所；

【摘要】 自行设计了环状含能呋咱醚三呋咱并氧杂环庚三烯(TFO)的分子结构与合成路线,采用3,4-双(4′-氨基呋咱-3′-基)呋咱(BATF)为起始原料,经Caro’s acid氧化、分子内醚化得到目标化合物三呋咱并氧杂环庚三烯(TFO),总收率为51.3%,并采用红外光谱、核磁共振、质谱以及元素分析等进行了结构表征;探讨了硝基分子内醚化合成TFO反应机理,考察了其关键影响因素,确定了最佳的反应条件为:无水乙腈为反应介质,无水Na2CO3作为催化剂,在80℃反应3.5h,收率为55.2%;开展了TFO部分性能研究,其密度1.935g·cm-3、熔点76.5~77.0℃、理论爆速8646m/s、摩擦感度4%(90°摆角)、撞击感度24%(10kg,25 cm)、特性落高H50为72.4cm(5kg)。基于Gussian 98程序的B3LYP方法,在6-31G**基组水平上对TFO的结构进行了优化,得到了稳定的几何构型和键级,在振动分析的基础上求得体系在不同温度下的热力学性质,得到了温度对热力学性能影响的关系式。更多还原

【Abstract】 The molecular structure and synthetic route of a novel energetic material trifurazanooxacycloheptatriene(TFO) were designed independently. Oxidation and intramolecular etherification were carried out to synthesize TFO using 3,4-bis(4’-aminofurazano-3’-yl)furazan(BATF) as the starting material with a yield of 51.3%, and its structure was characterized by IR, 1H NMR, 13 C NMR, MS and elemental analysis. The reaction mechanism of intramolecular etherification of nitro group was discussed. The key factors affecting the yield were also investigated. The optimized conditions are as follows. The catalyst is anhydrous sodium carbonate, the reaction temperature is 80℃, the reaction time is 3.5 h, and the content of water in solvent is less than 0.03%. The partial experimental properties of TFO had been obtained. The results shown that m.p. was 76.5~77.0℃, detonation velocity was 8646 m/s(ρ=1.935 g/cm3), friction sensitivity was 4﹪( 90 °), and impact sensitivity was 24%(10kg, 25cm), H50 was 72.4 cm(5kg, 25cm). The structure of TFO was also optimized by B3LYP/6-31G** method. The thermodynamics properties at different temperatures were calculated, and the relationship between temperature and thermodynamics properties was obtained.更多还原