Computational study of imidazole derivative as high energetic materials.

Density functional theory (DFT) calculations were performed for a series of imidazole derivatives. B3LYP and B3P86 functionals with 6-31G** basis set were used. Heats of formation (HOFs) were predicted through designed isodesmic reactions. Calculated results show that the HOFs relate to the number and the position of nitro groups. The HOFs increase with the augment of the number of the NO(2) group for the direct imidazole derivatives and decrease with the augment of the number of the NO(2) group for 1-picrylimidazole derivatives. Thermal stabilities were evaluated via bond dissociation energies (BDEs). The result shows that the increase of nitro group number on imidazole ring reduces the stability of the molecule. Further, the correlation was developed between impact sensitivity h(50) and the ratio (BDE/E) of the weakest bond BDE to the total energy E. The detonation performance data were also calculated.