Benzimidazole Derivatives as Energetic Materials: A Theoretical Study.

The explosive properties and stability of benzimidazole compounds are studied to determine the influence of substituents and their position. The results obtained reveal the conjugation of substituents as one of the crucial factors for the thermal stability of these compounds. We also found that two -CH3 substituents increase the thermal stability of the parent compound, while nitro groups decrease it. Moreover, the study clearly exhibits that the combination of an -NO2 substituent with -CH3 does not change the stability of the benzimidazole. On the other hand, nitro groups increase the chemical stability and explosive properties of the compounds under investigation, but their sensitivity could not fully satisfy the requirements of their safety and increase their toxicity. The main results of the study indicate that high thermal and chemical stability, low toxicity and sensitivity, and good explosive properties could be achieved by the precise combination of nitro, -CH3, and triazole ring substituents. These findings are very important for the design of new, effective, and non-sensitive explosives.