吡咯的硝基亚胺衍生物的结构稳定性和爆轰性能研究  

Study on the Structural Stability and Detonation Performance of Nitroimine Derivatives of Pyrrole

作　　者：赵飞 李璐琳 ZHAO Fei;LI Lulin(School of Chemistry and Materials,Guizhou Education University,Guiyang Guizhou 550018)

机构地区：[1]贵州师范学院化学与材料学院,贵州贵阳550018

出　　处：《河南科技》2021年第3期116-118,共3页Henan Science and Technology

基　　金：贵州省大学生创新创业训练计划项目(S202014223052)。

摘　　要：通过在吡咯环中引入硝基亚胺,本研究设计了一系列吡咯的硝基亚胺衍生物,旨在寻找高能量密度化合物。其间通过计算G3MP2能级的生成热、键离解能和键序,对分子稳定性进行了深入的探讨。结果表明,本研究设计的分子具有足够的热稳定性和动力学稳定性。为评价其作为高能量密度化合物的潜在应用价值,笔者利用Kamlet-Jacobs方程计算了其爆轰速度和爆轰压力。基于计算结果,本文筛选出四种硝基亚胺吡咯衍生物(D1,即1,2,3,4-四硝基亚胺吡咯-1H-吡咯;D2,即2,3,4,5-四硝基亚胺吡咯-1H-吡咯;D3,即1,2,3,5-四硝基亚胺吡咯-1H-吡咯;E,即1,2,3,4,5-五硝基亚胺吡咯-1H-吡咯)作为可能的高能量密度分子,供进一步研究。By introducing nitroimine into the pyrrole ring,this study designed a series of pyrrole nitroimine derivatives,aiming to find compounds with high energy density.In the meantime,by calculating the heat of formation of the G3MP2 energy level,the bond dissociation energy and the bond sequence,the molecular stability was discussed in depth.The results showed that the molecules designed in this study had sufficient thermal and dynamic stability.In order to evaluate its potential application value as a high-energy density compound,the author used the Kamlet-Jacobs equation to calculate its detonation velocity and detonation pressure.Based on the calculation results,this paper screened out four nitroimine pyrrole derivatives(D1,namely 1,2,3,4-tetranitroimine pyrrole-1H-pyrrole;D2,namely 2,3,4,5-tetranitroimine pyrrole-1H-pyrrole;D3,namely 1,2,3,5-tetranitroimine pyrrole-1H-pyrrole;E,namely 1,2,3,4,5-pentanitroimine pyrrole-1H-pyrrole)as possible high energy density molecules for further study.

关 键 词：高能量密度材料 热稳定性 Kamlet-Jacobs方程 爆轰性能 

分 类 号：TQ560.1[化学工程—炸药化工]