几种呋咱类含能化合物的合成、热行为及理论爆轰性能预估  

Synthesis,Thermal Behavior and Prediction of Theoretical Detonation Performance for Some Energetic Compounds Derived from Furazan

作　　者：林智辉[1] 高莉[2] 李敏霞[2] 程广斌[2] 

机构地区：[1]中国兵器科学研究院,北京100089 [2]南京理工大学化工学院,江苏南京210094

出　　处：《火炸药学报》2014年第3期6-10,19,共6页Chinese Journal of Explosives & Propellants

基　　金：国家自然科学基金项目(No.21376121)

摘　　要：用双氧水、钨酸钠及甲磺酸氧化3,4-二氨基呋咱(DAF)合成了3-氨基-4-硝基呋咱;用100%硝酸硝化DAF得到3,4-二硝胺基呋咱;用NaNO_2、H_2SO_4及NaN_3DAF重氮、取代DAF得到3-氨基-4-叠氮基呋咱;用30%的双氧水、钨酸钠及甲磺酸氧化3-氨基-4-叠氮基呋咱,得到3-叠氮基-4-硝基呋咱及3,3′-二叠氮基-4,4′-氧化偶氮呋咱。用TG-DSC研究了这些化合物的热行为。采用B3LYP/6-31G*方法预估了化合物的理论密度、标准生成、爆速、爆压。结果表明,氧化偶氮基的引入增强了呋咱类化合物的热稳定性;叠氮基的引入提高了化合物的生成焓。3-氨基-4-硝基呋咱中氨基转化为叠氮基,生成焓由183.26kJ/mol增至571.40 kJ/mol;硝胺基的引入显著提高了含能化合物的密度、爆速和爆压。3-Amino-4-nitrofurazan was synthesized by the oxidation of 3, 4-diaminofurazan （DAF） with H202, Na2 WO4 and CH3 SO3 H. 3, 4-Dinitraminofurazan was obtained by the nitration of DAF with 100% H NO3. 3-Ami- no-4-azidofurazan was prepared hy diazotization and suhstitution of DAF with NaNO2, H2SO4 and NaN3 DAF. 3- Azido-4-nitrofurazan and 3, 3＇-diazido-4, 4＇-azoxyfurazan were obtained by the oxidation of 3-amino-4-azidofurazan with 30% H2O2, Na2WO4 and CH3SO3 H. The thermal behaviors of these compounds were studied by TG-DSC. Their theoretical density, standard enthalpy of formation, detonation velocity and detonation pressure were predicted by B3LYP/6-31G ＊ method. The results show that the introduction of --N= N（O）- group enhances the thermal stability of furazan compounds. The introduction of --N3 group improves the standard enthalpy of formation of the compounds. The enthalpy of formation of 3-amino-4-nitro furazan was increasing into 571. 40kJ/mol from 183. 26 kJ/mol, after the amino group being transformed to azido group. The introduction of --NHNO2 group significantly increases the density, detonation velocity and detonation pressure of energetic materials.

关 键 词：有机化学 含能材料 呋咱 叠氮基 爆轰性能 

分 类 号：TJ55[兵器科学与技术—军事化学与烟火技术] O62[理学—有机化学]