Role of -SF 5 Groups in Modulating the Stability and Energy Characteristics of Fluorinated Molecules

Jelena Tamuliene () and Jonas Sarlauskas ()
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Jelena Tamuliene: Physics Faculty, Institute of Theoretical Physics and Astronomy, Vilnius University, Sauletekio av. 3, LT-10257 Vilnius, Lithuania
Jonas Sarlauskas: Department of Xenobiotics Biochemistry, Institute of Biochemistry, Life Sciences Center, Vilnius University, LT-10257 Vilnius, Lithuania

Energies, 2025, vol. 18, issue 7, 1-18

Abstract: In this paper, we present our investigations into the detonation performance and stability variations caused by replacing the -CF 3 or -OCF 3 group with -SF 5 . The widely applied DFT B3LYP/cc-pVTZ approach was employed to evaluate the HOMO–LUMO gap, cohesive energy, chemical hardness, and electronegativity. Based on these parameters, we predict the changes in chemical and thermal stability resulting from the inclusion of -SF 5 instead of -CF 3 or -OCF 3 . Our results indicate that, in some cases, the density of fluorine-containing nitro compounds decreases due to the presence of the pentafluorosulfanyl group. Additionally, machine learning techniques were used to determine the detonation pressure and velocity of fluorine–sulfur-containing compounds. Our findings suggest that fluorine-containing nitro compounds exhibit better detonation performance and stability than fluorine–sulfur-containing ones. Overall, the pentafluorosulfanyl groups inclusion of aromatic polynitro compounds improved neither the stability nor the detonation properties such as -CF 3 or -OCF 3 groups.

Keywords: high-energy materials (HEM); fluorine-containing nitrocompounds; pen-tafluorosulfanyl group (SF 5 ); detonation properties; density; stability (search for similar items in EconPapers)
JEL-codes: Q Q0 Q4 Q40 Q41 Q42 Q43 Q47 Q48 Q49 (search for similar items in EconPapers)
Date: 2025
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