Polynitrobenzene Derivatives, Containing -CF 3 , -OCF 3 , and -O(CF 2 ) n O- Functional Groups, as Candidates for Perspective Fluorinated High-Energy Materials: Theoretical Study

We performed a theoretical investigation of the fluorinated compounds’ morphology and stability. The research was conducted using the widely adopted DFT approach, specifically the B3LYP method and the cc-pVTZ basis set, aiming to design high-energy materials that exhibit low sensitivity, toxicity, instability, and reduced proneness to decomposition or degradation over a short period. In the paper, we presented the investigation results for the compounds whose total energy is the lowest. Their thermal and chemical stability was evaluated based on stability indicators such as cohesion, chemical hardness, and softness. The oxygen–fluorine balance is assessed to determine the sensitivity of these advanced materials. The density, detonation pressure, and velocity of the selected conformers were theoretically obtained to reveal the influence of -CF 3 , -OCF 3 , and cyclic -O(CF 2 )nO- fragments on the energetic properties of nitroaromatics as well as their stability and resistance to shock stimuli. The results enable the prediction of advanced energetic materials that achieve a favorable balance between power and stability. Based on the results achieved, we put forward 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.