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2,6-二氨基-3,7-二硝亚胺基-2,4,6,8-四氮杂双环[3.3.0]辛烷的合成及爆轰性能
Synthesis and Detonation Property of 2,6-Diamino-3,7-dis(nitroinino)-2,4,6,8-tetrazabicyclo[3.3.0]octane
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中文摘要:
      以二硝基甘胍为原料,二苯基次膦酰羟胺(DppONH2)为胺化试剂,经脱氢、胺化两步反应得到一种新型高能量密度化合物2,6-二氨基-3,7-二硝亚胺基-2,4,6,8-四氮杂双环[3.3.0]辛烷(二氨基二硝基甘胍)。采用红外光谱(FTIR)、核磁(NMR)、质谱(MS)对目标结构进行了表征。研究了影响二氨基二硝基甘胍产率的因素,并通过正交试验确定了各个因素对目标产物影响的大小,确定了在DppONH2/MeCN胺化体系下,反应时间为48 h、温度为40 ℃、DppONH2与二硝基甘胍钠盐的摩尔比为3∶1时二氨基二硝基甘胍的产率最高,为35.07%。运用Gaussian 03程序包,采用密度泛函理论(DFT)的B3LYP/6-31++G(d,p)方法,对其结构优化,并基于其优化结构,对该化合物的爆轰性能进行预测。用Monte-Carlo方法求得该化合物的理论密度为1.73 g·cm-3; 设计等键等电子反应得到其标准摩尔生成热为416.09 kJ·mol-1; Kamlet-Jacobs公式计算得到该化合物爆速为8.90 km·s-1,爆压为34.27 GPa。理论计算结果说明该化合物密度、爆压、爆速均与RDX接近。
中文关键词: 高能量密度化合物  胺化反应  二氨基二硝基甘胍  密度泛函理论  爆轰性能
英文摘要:
      Diamino-3,7-dis(nitroimino)-2,4,6,8-tetrazabicyclo[3.3.0] octane,a new energetic compound, was synthesized from 3,7-bis(nitroimino)-2,4,6,8-tetraazabicyclo[3.3.0]octane and DppONH2 via neutralization reaction and amination reaction. The structure of 2,6-diamino-3,7-dis(nitroimino)-2,4,6,8-tetrazabicyclo[3.3.0] octane was characterized by infrared(IR) spectroscopy ,nuclear magnetic resonance(NMR) and mass spectrometer(MS). The factors effecting the yield of target compound was investigated by orthogonal experiment. Results indicates that the yield of 2,6-diamino-3,7-dis(nitroimino)-2,4,6,8-tetrazabicyclo[3.3.0] octane is the highest(35.07%) under the conditions of reaction time 48 h, reaction temperature 40 ℃ and 3∶1 as mole ratio. The stable geometry of the compound was completely optimized at the B3LYP / 6-31G++(d,p) theoretical level of density functional theory(DFT). The theoretical density of the target compound is 1.73 g·cm-3 by Monte-Carlo method. The heat of formation is 416.09 kJ·mol-1 via isodesmic reaction. The detonation velocity and detonation pressure are 8.90 km·s-1 and 34.27 GPa predicted by Kamlet-Jacobs formula. All the results show that the theoretical density, detonation velocity and detonation pressure are closed to that of RDX.
英文关键词: high energy density material  amination reaction  2,6-diamino-3,7-dis(nitroimino)-2,4,6,8-tetrazabicyclo[3.3.0]octane  density functional theory  detonation property
DOI:10.11943/j.issn.1006-9941.2018.04.012
投稿日期:2017-06-23
最后修改日期:2017-11-27
网络出版日期:2018-04-16
书版出版日期:2018-04-25
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引用文献:程志伟,胡炳成.2,6-二氨基-3,7-二硝亚胺基-2,4,6,8-四氮杂双环[3.3.0]辛烷的合成及爆轰性能[J].含能材料,2018,26(4):359~363
作者单位E-mail
程志伟 南京理工大学化工学院, 江苏 南京 210094 chengzhiwei930805@163.com,hubingcheng@yahoo.com 
胡炳成 南京理工大学化工学院, 江苏 南京 210094 hubingcheng@yahoo.com 
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