高能化合物热解机理和撞击感度的理论研究-苯和苯胺类硝基衍生物

在DFT-B3LYP/6-31G*水平求得苯和苯胺类硝基衍生物的全优化分子几何和电子结构。通过非限制性 (U) B3LYP/6-31G*计算求得标题物各化学键离解能(BDE)。用UHF-PM3 MO方法求得引发键C-NO2键均裂反应的活化能(Ea)。以静态指标(键集居数、前线轨道能级差和硝基上净电荷)和动态理论指标(BDE和Ea) 阐明了热解引发机理，关联了实验撞击感度。运用SPSS程序关联静态和动态理论指标，表明它们可平行或等价地用作预示标题物的热解引发机理和撞击感度。

A Theoretical Investigation on Pyrolysis Mechanism and Impact Sensitivity of Energetic Compounds-Nitro Derivatives of Benzene and Aminobenzenes

Nitro derivatives of benzene and aminobenzenes are optimized to obtain their molecular geometries and electronic structure at the DFT-B3LYP/ 6-31G* level. Using the unrestricted B3LYP/ 6-31G*method, Bond Dissociation Energies(BDE) for all kinds of the bonds are calculated. The UHF-AM1 method is employed to evaluate the thermolysis activation energies of trigger bond C–NO2. The static theoretical indexs(the Mulliken bond population, the gap of the front line orbit energy and the net charge of the nitro group) and kinetic theoretical indexs(BDE and Ea) illustrate pyrolysis mechanism and are correlated with experimental impact sensitivity. Using SPSS program, the static and kinetic theoretical indexs are related with each other. And it is indicated that they can be eparallel or quivalently used to promise pyrolysis mechanism of the titled compounds and the magnitude of impact sensitivity.