三种稠环硝胺化合物的爆炸性能估算及其硝化母体化合物的合成

Estimation of Explosive Performances for Three Fused Ring Nitramine Compounds and Synthesis of Their Nitrification Parent Ring Compounds

以乙二醛、硝基胍为原料,经两步环化反应合成了含能稠环化合物6-硝亚氨基咪唑烷并[4,5-e]呋咱并[3,4-b]哌嗪(化合物4),并优化了其合成条件,总收率52.2%(文献值29.4%)。以乙二醛、尿素为原料,经两步环化反应合成了稠环化合物5-硝亚氨基咪唑烷并[4,5-d]咪唑烷酮(化合物5)。以乙二醛和1,1-二氨基-2,2-二硝基乙烯(FOX-7)为原料,通过两步环化反应得到了一种新型含能稠环化合物6-偕二硝基乙烯基咪唑烷并[4,5-e]呋咱并[3,4-b]哌嗪化合物(化合物6)。用IR、NMR、MS和元素分析对3种稠环和中间体的结构进行了表征。基于化合物4、5、6设计了3种新型稠环硝胺化合物的结构。用Gaussian 98程序和VLW方程计算了3种稠环的理化性能和爆轰性能。结果表明,3种稠环硝胺化合物的计算密度分别为2.03、2.08、2.07g/cm3,理论爆速分别为9 928、9 672、10 109m/s。

An energetic fused ring compound,6-nitroimino-5,6,7,8-tetrahydro-4H-imidazo[4,5-e]furazano[3,4-b]pyrazine(4)was synthesized by two step cyclization reactions using glyoxal,nitroguanidine as raw materials.The synthesis conditions of compound 4were optimized.The reaction conditions after optimization were mild with total yield of 52.2%(the literature value was 29.4%).A fused ring compound,5-nitroiminoimidazo[4,5-d]imidazol-2-ones(5)was synthesized by two step cyclization reactions using glyoxal and urea as starting materials.A new energetic fused ring compound,6-dinitroethyl-5,6,7,8-tetrahydro-4H-imidazo[4,5-e]furazano[3,4-b]pyrazine(6)was synthesized via two step cyclization reactions using glyoxal and 1,1-diamino-2,2-dinitroethylene(FOX-7)as starting materials.The structure of compounds 4,5,6and the intermediates were characterized by IR,NMR,MS and elemental analysis.Three kinds of new fused ring nitramine compounds were designed based on compounds 4,5and 6.Their physico-chemical properties and detonation performances were calculated by Gaussian 98program and VLW equation.The results show that the densities for three fused ring nitramine compounds are 2.03,2.08and2.07g/cm3,respectively.Their detonation velocities are 9 928,9 672and 10 109m/s,respectively.