Investigation Of Relationships Between Impact Sensitivities And Electrostatic Potentials In Nitroaromatics

With development of industry and national defense technology, the application of energetic materials is more and more widely. The depth and extent in investigation of energetic materials has become an important standard of the defensive ability of a country. In order to find out the way to improve the property of energetic materials, this paper investigated deeply the factor that affects impact sensitivity and the stability of energetic materials using ab initio at molecular level.In this paper, the electrostatic potentials at the midpoint of C-NO2 bond and the net electric charge on every element in nitrobenzene derivatives, nitrotoluene derivatives, nitrophenol derivatives and nitroaniline derivatives were calculated using ab initio. According to the molecular structure, the maximum of electrostatic potential, the impact sensitivity and the net electronic charge on every element, the factor that aflect impact sensitivity and the special stability of DATB and TATB were deeply investigated. The work of this paper provide a sound basis for design and synthesize new high energetic materials that correspond to practice purposes through controlling the factor that affect impact sensitivity at the molecular level.