Impact of Incremental Methylene Groups on the Energetic Properties of Aromatic Nitramines
The investigation of a series of secondary aromatic nitramines was performed to reveal the impact of incremental methylene groups on the stability, shock impulse, and energetic properties of these compounds. Becke’s three-parameter hybrid functional approach with non-local correlation provided by Le...
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| Format: | Article |
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MDPI AG
2023-03-01
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| Series: | Energies |
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| Online Access: | https://www.mdpi.com/1996-1073/16/7/3117 |
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| author | Jelena Tamuliene Jonas Sarlauskas |
| author_facet | Jelena Tamuliene Jonas Sarlauskas |
| author_sort | Jelena Tamuliene |
| collection | DOAJ |
| description | The investigation of a series of secondary aromatic nitramines was performed to reveal the impact of incremental methylene groups on the stability, shock impulse, and energetic properties of these compounds. Becke’s three-parameter hybrid functional approach with non-local correlation provided by Lee, Yang, and Parr and a cc-pVTZ basis set was used to obtain the geometry, total energy, and heat of formation of the most stable conformers of these aromatic nitramines. These parameters were used to evaluate the density, resistance to shock stimuli, detonation pressure, and velocity of the nitramines under study. Referring to the results obtained, we concluded that the thermal stability and resistance to shock stimuli of the compound investigated was directly CH<sub>2</sub> chain length-dependent, while their energetic- properties, such as detonation pressure and velocity, were worsened due to this chain increase. We also found that the stability of the compounds increases more significantly than the worsening energetic properties of aromatic nitramines. The results obtained reveal that in some cases the number of CH<sub>2</sub> in the chain should be smaller than three so that the explosive properties of the compounds under study would not be worse than TNT. |
| first_indexed | 2024-03-11T05:37:24Z |
| format | Article |
| id | doaj.art-05fb6f9271ba403299f79c27d7a6a76f |
| institution | Directory Open Access Journal |
| issn | 1996-1073 |
| language | English |
| last_indexed | 2024-03-11T05:37:24Z |
| publishDate | 2023-03-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Energies |
| spelling | doaj.art-05fb6f9271ba403299f79c27d7a6a76f2023-11-17T16:37:40ZengMDPI AGEnergies1996-10732023-03-01167311710.3390/en16073117Impact of Incremental Methylene Groups on the Energetic Properties of Aromatic NitraminesJelena Tamuliene0Jonas Sarlauskas1Physics Faculty, Institute of Theoretical Physics and Astronomy, Vilnius University, Sauletekio av. 3, LT-10257 Vilnius, LithuaniaLife Sciences Centre, Department of Xenobiotic Biochemistry, Institute of Biochemistry, Vilnius University, Sauletekio av. 7, LT-10257 Vilnius, LithuaniaThe investigation of a series of secondary aromatic nitramines was performed to reveal the impact of incremental methylene groups on the stability, shock impulse, and energetic properties of these compounds. Becke’s three-parameter hybrid functional approach with non-local correlation provided by Lee, Yang, and Parr and a cc-pVTZ basis set was used to obtain the geometry, total energy, and heat of formation of the most stable conformers of these aromatic nitramines. These parameters were used to evaluate the density, resistance to shock stimuli, detonation pressure, and velocity of the nitramines under study. Referring to the results obtained, we concluded that the thermal stability and resistance to shock stimuli of the compound investigated was directly CH<sub>2</sub> chain length-dependent, while their energetic- properties, such as detonation pressure and velocity, were worsened due to this chain increase. We also found that the stability of the compounds increases more significantly than the worsening energetic properties of aromatic nitramines. The results obtained reveal that in some cases the number of CH<sub>2</sub> in the chain should be smaller than three so that the explosive properties of the compounds under study would not be worse than TNT.https://www.mdpi.com/1996-1073/16/7/3117aromatic nitraminesmethylene groupenergetic propertiesstabilityresistance to shock stimuli |
| spellingShingle | Jelena Tamuliene Jonas Sarlauskas Impact of Incremental Methylene Groups on the Energetic Properties of Aromatic Nitramines Energies aromatic nitramines methylene group energetic properties stability resistance to shock stimuli |
| title | Impact of Incremental Methylene Groups on the Energetic Properties of Aromatic Nitramines |
| title_full | Impact of Incremental Methylene Groups on the Energetic Properties of Aromatic Nitramines |
| title_fullStr | Impact of Incremental Methylene Groups on the Energetic Properties of Aromatic Nitramines |
| title_full_unstemmed | Impact of Incremental Methylene Groups on the Energetic Properties of Aromatic Nitramines |
| title_short | Impact of Incremental Methylene Groups on the Energetic Properties of Aromatic Nitramines |
| title_sort | impact of incremental methylene groups on the energetic properties of aromatic nitramines |
| topic | aromatic nitramines methylene group energetic properties stability resistance to shock stimuli |
| url | https://www.mdpi.com/1996-1073/16/7/3117 |
| work_keys_str_mv | AT jelenatamuliene impactofincrementalmethylenegroupsontheenergeticpropertiesofaromaticnitramines AT jonassarlauskas impactofincrementalmethylenegroupsontheenergeticpropertiesofaromaticnitramines |