以1-氨基-1,2,3-三唑(1)为原料,经二氯异氰尿酸钠(SDCI)氧化偶联合成了具有稳定N8结构(8个氮原子直接相连)和光致变色特性的新型多氮化合物1,1’-偶氮-1,2,3-三唑(2),通过IR,Raman,1H NMR,13C NMR,MS,元素分析等手段对其进行了表征;分离出了偶合反应副产物1H-1,2,3-三唑(3);推测了2的质谱裂解机理.在DFT-B3LYP/6-31G*水平下对2的结构进行了计算,理论计算结合实测数据比较表明:单环中引入偶氮键能够有效增加多氮化合物的密度和生成热,与3相比,2密度增加37.6%,生成热增加48.8%;在不同类型的偶氮三唑化合物中,直接相连的氮原子数目越多含能性质越突出,与3,3’-偶氮-1,2,3-三唑(4)相比,2密度增加5.6%,生成热增加51.0%. A series of compounds with stable N8 structure (direct connection of 8 nitrogen atoms) and photochromic properties were synthesized by oxidative coupling of 1-amino-1,2,3-triazole (1) with sodium dichloroisocyanurate (SDCI) The new 1,1’-azo-1,2,3-triazole (2) was characterized by IR, Raman, 1H NMR, 13C NMR, MS and elemental analysis. The coupling reaction by-product 1H-1,2,3-triazole (3) was presumed to be a mass spectroscopic cleavage mechanism of 2. The structure of 2 was calculated at the DFT-B3LYP / 6-31G * level and the theoretical calculation was combined with the measured The comparison of the data shows that the introduction of azo bond into the monocyclic ring can effectively increase the density and heat generation of the poly-nitrogen compounds. Compared with 3, the density increases 37.6% and the heat of formation increases 48.8%. In different types of azo-triazole compounds The more the number of directly connected nitrogen atoms, the more energetic the nature is. Compared with 3,3’-azo-1,2,3-triazole (4), the density of 2 increases by 5.6% and the heat of generation increases by 51.0%.