Computational Studies of Energetic Property Peculiarities in Trinitrophenyl-Substituted Nitramines
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 ob...
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MDPI AG
2023-07-01
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| Series: | Energies |
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| Online Access: | https://www.mdpi.com/1996-1073/16/13/5180 |
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| author | Jelena Tamuliene Jonas Sarlauskas |
| author_facet | Jelena Tamuliene Jonas Sarlauskas |
| author_sort | Jelena Tamuliene |
| collection | DOAJ |
| description | 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 <i>N</i>-(2-nitroethyl)-<i>N</i>-(2,4,6-trinitrophenyl)nitramine, <i>N</i>-(2,4,6-trinitrophenyl)-<i>N</i>-[(3,4,5-trinitro-1<i>H</i>-pyrazol-1-yl)methyl]nitramine, <i>N</i>-(2,2-dinitroethyl)-<i>N</i>-(2,4,6-trinitrophenyl)nitramine, <i>N</i>-(2,2,2-trinitroethyl)-<i>N</i>-(2,4,6-trinitrophenyl)nitramine, and <i>N</i>-(trinitromethyl)-<i>N</i>-(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. |
| first_indexed | 2024-03-11T01:41:56Z |
| format | Article |
| id | doaj.art-554ee7c5d2e3499094612640ad266135 |
| institution | Directory Open Access Journal |
| issn | 1996-1073 |
| language | English |
| last_indexed | 2024-03-11T01:41:56Z |
| publishDate | 2023-07-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Energies |
| spelling | doaj.art-554ee7c5d2e3499094612640ad2661352023-11-18T16:31:37ZengMDPI AGEnergies1996-10732023-07-011613518010.3390/en16135180Computational Studies of Energetic Property Peculiarities in Trinitrophenyl-Substituted NitraminesJelena Tamuliene0Jonas Sarlauskas1Physics Faculty, Institute of Theoretical Physics and Astronomy, Vilnius University, Sauletekio av. 3, LT-10257 Vilnius, LithuaniaLife Sciences Center, Department of Xenobiotics Biochemistry, Institute of Biochemistry, Vilnius University, Sauletekio av. 7, LT-10257 Vilnius, LithuaniaThis 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 <i>N</i>-(2-nitroethyl)-<i>N</i>-(2,4,6-trinitrophenyl)nitramine, <i>N</i>-(2,4,6-trinitrophenyl)-<i>N</i>-[(3,4,5-trinitro-1<i>H</i>-pyrazol-1-yl)methyl]nitramine, <i>N</i>-(2,2-dinitroethyl)-<i>N</i>-(2,4,6-trinitrophenyl)nitramine, <i>N</i>-(2,2,2-trinitroethyl)-<i>N</i>-(2,4,6-trinitrophenyl)nitramine, and <i>N</i>-(trinitromethyl)-<i>N</i>-(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.https://www.mdpi.com/1996-1073/16/13/5180aromatic nitraminestrinitrophenylenergetic propertiesstabilityresistance to shock stimuli |
| spellingShingle | Jelena Tamuliene Jonas Sarlauskas Computational Studies of Energetic Property Peculiarities in Trinitrophenyl-Substituted Nitramines Energies aromatic nitramines trinitrophenyl energetic properties stability resistance to shock stimuli |
| title | Computational Studies of Energetic Property Peculiarities in Trinitrophenyl-Substituted Nitramines |
| title_full | Computational Studies of Energetic Property Peculiarities in Trinitrophenyl-Substituted Nitramines |
| title_fullStr | Computational Studies of Energetic Property Peculiarities in Trinitrophenyl-Substituted Nitramines |
| title_full_unstemmed | Computational Studies of Energetic Property Peculiarities in Trinitrophenyl-Substituted Nitramines |
| title_short | Computational Studies of Energetic Property Peculiarities in Trinitrophenyl-Substituted Nitramines |
| title_sort | computational studies of energetic property peculiarities in trinitrophenyl substituted nitramines |
| topic | aromatic nitramines trinitrophenyl energetic properties stability resistance to shock stimuli |
| url | https://www.mdpi.com/1996-1073/16/13/5180 |
| work_keys_str_mv | AT jelenatamuliene computationalstudiesofenergeticpropertypeculiaritiesintrinitrophenylsubstitutednitramines AT jonassarlauskas computationalstudiesofenergeticpropertypeculiaritiesintrinitrophenylsubstitutednitramines |