关键词: 苯和苯胺类硝基衍生物, 密度泛函理论, 静态理论指标, 动态理论指标, 热解机理, 撞击感度

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.

Key words: Nitro derivatives of benzene and aminobenzenes, density functional theory, the static theoretical index, the kinetic theoretical index, pyrolysis mechanism, impact sensitivity.