Structure And Sensitivity Of Molecules Containing Nitro Explosives

The bond dissociation energy(BDE) is a basic factor which can influence the chemical activity and is an import factor in the course of the free group. It is always considered that the molecular decomposition of energetic materials is an essential step of the explosion of the energetic materials, especially explosion and solicitation of the explosives have great relation with BDE. The nitroaromatics is a very important energetic materials. And the C-NO2 bond is the solicitation bond of explosion of this kind of explosives. Based on the analysis of the molecular structure, this paper calculated the BDE for removal of the NO2 group, and investigated deeply the relation between the BDE and sensitivity.In this paper, the molecular structure and energy of two kind of nitroaromatics were calculated by B3LYP method of Density Functional Theory ( DFT) and the 6-31g* basis set. And the relationship between the C-NO2 bond BDE and the position of C-NO2 in nitroaromatic molecules with alpha C-H linkage was examined . At the same time, this paper calculated the BDE of the two kind of explosive molecules, and discussed the relationship between the BDE and sensitivity. Additionally, we studied the structure and property of a useful raw material — dinitrourea which can compose complex energetic materials using DFT. At last, because of the importance of the intermolecular interaction, this paper investigated the interaction of H2O dimmers. By comparing the relation between the distances of the two H2O molecular mass center and the interaction energy with that between the shortest interatomtic distances of the dimer and the interaction energies, the most stable structure is achieved. The work of the study of H2O dimmers' interaction may conduce the research of the interaction in the explosive molecules.