Benzimidazole Derivatives as Energetic Materials: A Theoretical Study
The explosive properties and stability of benzimidazole compounds are studied to determine the influence of substituents and their position. The results obtained reveal the conjugation of substituents as one of the crucial factors for the thermal stability of these compounds. We also found that two...
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MDPI AG
2021-07-01
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| Series: | Materials |
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| Online Access: | https://www.mdpi.com/1996-1944/14/15/4112 |
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| author | Jonas Sarlauskas Jelena Tamuliene Svajone Bekesiene Alexander Kravcov |
| author_facet | Jonas Sarlauskas Jelena Tamuliene Svajone Bekesiene Alexander Kravcov |
| author_sort | Jonas Sarlauskas |
| collection | DOAJ |
| description | The explosive properties and stability of benzimidazole compounds are studied to determine the influence of substituents and their position. The results obtained reveal the conjugation of substituents as one of the crucial factors for the thermal stability of these compounds. We also found that two -CH<sub>3</sub> substituents increase the thermal stability of the parent compound, while nitro groups decrease it. Moreover, the study clearly exhibits that the combination of an -NO<sub>2</sub> substituent with -CH<sub>3</sub> does not change the stability of the benzimidazole. On the other hand, nitro groups increase the chemical stability and explosive properties of the compounds under investigation, but their sensitivity could not fully satisfy the requirements of their safety and increase their toxicity. The main results of the study indicate that high thermal and chemical stability, low toxicity and sensitivity, and good explosive properties could be achieved by the precise combination of nitro, -CH<sub>3</sub>, and triazole ring substituents. These findings are very important for the design of new, effective, and non-sensitive explosives. |
| first_indexed | 2024-03-10T09:13:11Z |
| format | Article |
| id | doaj.art-a310fb0d24b84476b252d040330299d1 |
| institution | Directory Open Access Journal |
| issn | 1996-1944 |
| language | English |
| last_indexed | 2024-03-10T09:13:11Z |
| publishDate | 2021-07-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Materials |
| spelling | doaj.art-a310fb0d24b84476b252d040330299d12023-11-22T05:51:52ZengMDPI AGMaterials1996-19442021-07-011415411210.3390/ma14154112Benzimidazole Derivatives as Energetic Materials: A Theoretical StudyJonas Sarlauskas0Jelena Tamuliene1Svajone Bekesiene2Alexander Kravcov3Life Sciences Centre, Department of Xenobiotic Biochemistry, Institute of Biochemistry, Vilnius University, Sauletekio av. 7, 01513 Vilnius, LithuaniaPhysics Faculty, Institute of Theoretical Physics and Astronomy, Vilnius University, Sauletekio av. 3, 01513 Vilnius, LithuaniaResearch Group on Logistics and Defence Technology Management, General Jonas Zemaitis Military Academy of Lithuania, Silo 5a, 10322 Vilnius, LithuaniaDepartment of Construction Technology, Faculty of Civil Engineering, Czech Technical University in Prague, Thákurova 7/2077, Prague 6—Dejvice, 16629 Prague, Czech RepublicThe explosive properties and stability of benzimidazole compounds are studied to determine the influence of substituents and their position. The results obtained reveal the conjugation of substituents as one of the crucial factors for the thermal stability of these compounds. We also found that two -CH<sub>3</sub> substituents increase the thermal stability of the parent compound, while nitro groups decrease it. Moreover, the study clearly exhibits that the combination of an -NO<sub>2</sub> substituent with -CH<sub>3</sub> does not change the stability of the benzimidazole. On the other hand, nitro groups increase the chemical stability and explosive properties of the compounds under investigation, but their sensitivity could not fully satisfy the requirements of their safety and increase their toxicity. The main results of the study indicate that high thermal and chemical stability, low toxicity and sensitivity, and good explosive properties could be achieved by the precise combination of nitro, -CH<sub>3</sub>, and triazole ring substituents. These findings are very important for the design of new, effective, and non-sensitive explosives.https://www.mdpi.com/1996-1944/14/15/4112benzimidazole nitro compoundsexplosivesdetonation pressuredetonation velocitysensitivitytoxicity |
| spellingShingle | Jonas Sarlauskas Jelena Tamuliene Svajone Bekesiene Alexander Kravcov Benzimidazole Derivatives as Energetic Materials: A Theoretical Study Materials benzimidazole nitro compounds explosives detonation pressure detonation velocity sensitivity toxicity |
| title | Benzimidazole Derivatives as Energetic Materials: A Theoretical Study |
| title_full | Benzimidazole Derivatives as Energetic Materials: A Theoretical Study |
| title_fullStr | Benzimidazole Derivatives as Energetic Materials: A Theoretical Study |
| title_full_unstemmed | Benzimidazole Derivatives as Energetic Materials: A Theoretical Study |
| title_short | Benzimidazole Derivatives as Energetic Materials: A Theoretical Study |
| title_sort | benzimidazole derivatives as energetic materials a theoretical study |
| topic | benzimidazole nitro compounds explosives detonation pressure detonation velocity sensitivity toxicity |
| url | https://www.mdpi.com/1996-1944/14/15/4112 |
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