1,5-二氨基-3-硝基-1,2,4-三唑的合成及晶体结构

Synthesis and Crystal Structure of 1,5-Diamino-3-nitro-1,2,4-triazole

以3,5-二硝基-1,2,4三唑铵盐为原料,经还原、氨化合成出1,5-二氨基-3-硝基-1,2,4-三唑(BANT),总收率为64%,采用红外光谱、核磁共振光谱、质谱以及元素分析等进行了结构表征。培养了BANT单晶,四圆衍射分析表明,BANT晶体属于单斜晶系,晶体空间群为C2/c,晶包参数为:a=11.672(4)nm,b=3.7395(13)nm,β=1.463°,c=13.365(5)nm,V=564.5(3)nm3,Dc=1.696g/cm3。

A novel energetic compound 1,5 diamino-3-nitro-1,2,4 triazole （BANT） was synthesized by reduction and amination using ammonium salt of 3,5-dinitro-1,2,4-triazole as starting material with overall yield of 64 %. The structure of BANT was characterized by IR, NMR,MS and elemantal analysis. The single crystal of BANT was cul tured and its crystal structure was determined by X-ray crystallogaphy. The results show that the crystal is mono-clinic,space group C2/c with crystal parameters of：a-=11. 672 （4） nm, b= 3. 7395（13） nm,8= 1. 463°,c= 13. 365（5）nm,V=564.5（3）nm3 ,Do = 1. 696 g/cm3.