Do the -SF₅ Groups Improve the Explosive Properties of Fluo-Rine-Containing Compounds?

• DOI: 10.20944/preprints202502.1809.v1
• Publication Date: 2025-02-27T05:19:51Z
• Authors: Jelena Tamuliene; Jonas Sarlauskas

In this paper, we present our investigations on the detonation performance and stability variations caused by replacing -CF₃ or -OCF₃ group with -SF₅. The widely adopted DFT B3LYP/cc-pVTZ approach was employed to evaluate HOMO-LUMO gap, cohesive energy, chemical hardness, electronegativity. Based these parameters, predict thermal changes resulting from inclusion of -SF₅ instead -OCF₃. Our results indicate that, in some cases, density fluorine-containing nitro compounds decreases due presence pentafluorosulfanyl group. Additionally, machine learning techniques were used determine pressure velocity fluorine-sulfur-containing compounds. findings suggest that exhibit better than ones. Overall, aromativ polynitro could not improve either properties such as -CF3 -OCF3 groups.