Influence of halogen substituents on sensitivity towards detonation of polycyclic nitroaromatic high-energy molecules
Само за регистроване кориснике
2024
Чланак у часопису (Објављена верзија)
,
Wiley
Метаподаци
Приказ свих података о документуАпстракт
Analysis of molecular electrostatic potential (MEP) on the surface of high-energy molecules is often used to predict detonation properties of these compounds since strong positive values of electrostatic potentials in the central molecular regions are related to the high sensitivity towards detonation. In this work, we combined bond dissociation energy (BDE) calculations with analysis of the MEPs to reveal the influence of the halogen substituents on the sensitivities towards detonation of a series of halogen-substituted dinitronaphthalenes. Obtained results showed that halogen substituents affect detonation properties of the studied molecules by tilting the neighboring NO2 groups, which results in decreased stability of corresponding C–N bonds. In addition, halogen atoms affect the detonation properties of studied molecules by modifying the positive values of the electrostatic potentials in the central regions of the molecular surfaces.
Кључне речи:
high-energy molecules / polycyclic nitroaromatics / halogen substituents / molecular electrostatic potential (MEP) / bond dissociation energy (BDE)Извор:
Journal of Physical Organic Chemistry, 2024, e4649-Издавач:
- Wiley
Финансирање / пројекти:
- CD-HEM - Computational Design of High Energetic Materials: Case of Chelate Complexes (RS-ScienceFundRS-Promis-6066886)
- Министарство науке, технолошког развоја и иновација Републике Србије, институционално финансирање - 200026 (Универзитет у Београду, Институт за хемију, технологију и металургију - ИХТМ) (RS-MESTD-inst-2020-200026)
- Министарство науке, технолошког развоја и иновација Републике Србије, институционално финансирање - 200168 (Универзитет у Београду, Хемијски факултет) (RS-MESTD-inst-2020-200168)
- Министарство науке, технолошког развоја и иновација Републике Србије, институционално финансирање - 200288 (Иновациони центар Хемијског факултета у Београду доо) (RS-MESTD-inst-2020-200288)
DOI: 10.1002/poc.4649
ISSN: 0894-3230; 1099-1395
WoS: 001269147000001
Scopus: 2-s2.0-85198453483
Институција/група
IHTMTY - JOUR AU - Veljković, Ivana S. AU - Đunović, Aleksandra B. AU - Veljković, Dušan PY - 2024 UR - https://cer.ihtm.bg.ac.rs/handle/123456789/7767 AB - Analysis of molecular electrostatic potential (MEP) on the surface of high-energy molecules is often used to predict detonation properties of these compounds since strong positive values of electrostatic potentials in the central molecular regions are related to the high sensitivity towards detonation. In this work, we combined bond dissociation energy (BDE) calculations with analysis of the MEPs to reveal the influence of the halogen substituents on the sensitivities towards detonation of a series of halogen-substituted dinitronaphthalenes. Obtained results showed that halogen substituents affect detonation properties of the studied molecules by tilting the neighboring NO2 groups, which results in decreased stability of corresponding C–N bonds. In addition, halogen atoms affect the detonation properties of studied molecules by modifying the positive values of the electrostatic potentials in the central regions of the molecular surfaces. PB - Wiley T2 - Journal of Physical Organic Chemistry T1 - Influence of halogen substituents on sensitivity towards detonation of polycyclic nitroaromatic high-energy molecules SP - e4649 DO - 10.1002/poc.4649 ER -
@article{ author = "Veljković, Ivana S. and Đunović, Aleksandra B. and Veljković, Dušan", year = "2024", abstract = "Analysis of molecular electrostatic potential (MEP) on the surface of high-energy molecules is often used to predict detonation properties of these compounds since strong positive values of electrostatic potentials in the central molecular regions are related to the high sensitivity towards detonation. In this work, we combined bond dissociation energy (BDE) calculations with analysis of the MEPs to reveal the influence of the halogen substituents on the sensitivities towards detonation of a series of halogen-substituted dinitronaphthalenes. Obtained results showed that halogen substituents affect detonation properties of the studied molecules by tilting the neighboring NO2 groups, which results in decreased stability of corresponding C–N bonds. In addition, halogen atoms affect the detonation properties of studied molecules by modifying the positive values of the electrostatic potentials in the central regions of the molecular surfaces.", publisher = "Wiley", journal = "Journal of Physical Organic Chemistry", title = "Influence of halogen substituents on sensitivity towards detonation of polycyclic nitroaromatic high-energy molecules", pages = "e4649", doi = "10.1002/poc.4649" }
Veljković, I. S., Đunović, A. B.,& Veljković, D.. (2024). Influence of halogen substituents on sensitivity towards detonation of polycyclic nitroaromatic high-energy molecules. in Journal of Physical Organic Chemistry Wiley., e4649. https://doi.org/10.1002/poc.4649
Veljković IS, Đunović AB, Veljković D. Influence of halogen substituents on sensitivity towards detonation of polycyclic nitroaromatic high-energy molecules. in Journal of Physical Organic Chemistry. 2024;:e4649. doi:10.1002/poc.4649 .
Veljković, Ivana S., Đunović, Aleksandra B., Veljković, Dušan, "Influence of halogen substituents on sensitivity towards detonation of polycyclic nitroaromatic high-energy molecules" in Journal of Physical Organic Chemistry (2024):e4649, https://doi.org/10.1002/poc.4649 . .