Polynitrobenzene Derivatives, Containing -CF3, -OCF3, and -O(CF2)nO- Functional Groups, as Candidates for Perspective Fluorinated High-Energy Materials: Theoretical Study

The study of the morphology, thermal, and chemical stability of the fluorinated compounds was performed using Becke’s three-parameter hybrid functional approach with the correlation provided by Lee, Yang, and Parr and the cc-pVTZ basis set aiming to design low sensitivity, toxicity, instability, and proneness to decomposition or degradation over a short time high-energy materials. The most stable conformers of the compounds under study were selected based on their total energy. Their thermal and chemical stability was evaluated based on the binding energy per atom, chemical hardness, and softness. The oxygen-fluorine balance is assessed to evaluate the sensitivity of these new materials. The density, detonation pressure, and velocity of the selected conformers were theoretically obtained to reveal the influence of -CF3, -OCF3, and cyclic -O(CF2)nO- fragments on the energetic properties of nitroaromatics as well as their stability and resistance to shock stimuli. The results allow us to predict new multipurpose energetic materials with a good balance between power and stability. Referring to the results obtained, we recommend CF3N2, OCF3N2, C2F6N2, 1CF2N2/O2CF2N2, and 2CF4N2/O2C2F4N2 for practical usage because these compounds possess greater stability compared to tetryl and better explosive properties than TNT.