Computational Studies of Energetic Property Peculiarities in Trinitrophenyl-Substituted Nitramines

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: Life Sciences Center, Department of Xenobiotics Biochemistry, Institute of Biochemistry, Vilnius University, Sauletekio av. 7, LT-10257 Vilnius, Lithuania

Energies, 2023, vol. 16, issue 13, 1-18

Abstract: This research was performed using Becke’s three-parameter hybrid functional approach with non-local correlation provided by Lee, Yang, and Parr and the cc-pVTZ basis set. The geometry, total energy, and heat of formation of the most stable conformers of the nitramines under study were obtained to obtain the density, resistance to shock stimuli, detonation pressure, and velocity of the materials under study. The results obtained allow us to predict new multipurpose energetic materials with a good balance between energy and stability. Our findings show that N -(2-nitroethyl)- N -(2,4,6-trinitrophenyl)nitramine, N -(2,4,6-trinitrophenyl)- N -[(3,4,5-trinitro-1 H -pyrazol-1-yl)methyl]nitramine, N -(2,2-dinitroethyl)- N -(2,4,6-trinitrophenyl)nitramine, N -(2,2,2-trinitroethyl)- N -(2,4,6-trinitrophenyl)nitramine, and N -(trinitromethyl)- N -(2,4,6-trinitrophenyl)nitramine possess better explosive properties and a greater stability compared to tetryl, although they remain sensitive to shock stimuli. Referring to the results obtained, we recommend new tetryl analogs containing dinitroethyl, trinitroethyl, and trinitromethyl substituents for practical usage.

Keywords: aromatic nitramines; trinitrophenyl; energetic properties; stability; resistance to shock stimuli (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: 2023
References: View references in EconPapers View complete reference list from CitEc
Citations: View citations in EconPapers (1)

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