Theoretical study of the influence of halogen substituents on sensitivity of polycyclic nitroaromatic explosives
Teorijsko proučavanje uticaja halogenih substituenata na osetljivost policikljičnih nitroaromatičnih eksploziva
Конференцијски прилог (Објављена верзија)
Метаподаци
Приказ свих података о документуАпстракт
Positive values of electrostatic potential on the surface of high-energy molecules are a
good indicator of the high sensitivity towards detonation. Here, we used Bond Dissociation
Energy and Molecular Electrostatic Potential calculations to predict the influence of the
halogen substituents on the detonation properties of selected halogen-containing
dinitronaphthalenes. Results of ab initio calculations indicated that halogen substituents
might affect the geometry of the nitro-groups and lead to decreased stability of the weakest
C-N bonds. Presence of halogen substituents also affects the values of the electrostatic
potentials in the central regions of the molecular surfaces.
Pozitivne vrednosti elektrostatičkog potencijala na površini visokoenergetskih molekula su dobar pokazatelj visoke osetljivosti na detonaciju. U ovom radu smo koristili proračune energije disocijacije veze i molekularnog elektrostatičkog potencijala da bismo predvideli uticaj halogenih supstituenata na detonaciona svojstva odabranih dinitronaftalena koji sadrže halogen.
Кључне речи:
energetic materials / nitroaromatic explosives / Bond Dissociation Energy / Molecular Electrostatic PotentialИзвор:
59th Meeting of the Serbian Chemical Society, Book of Abstracts, Proceedings, June 1st-2nd, Novi Sad, Serbia / 59. Savetovanje Srpskog hemijskog društva, kratki izvodi radova, knjiga radova, 1-2 jun, Novi Sad, 2023, 113-113Издавач:
- Belgrade : Serbian Chemical Society
Финансирање / пројекти:
- 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)
- CD-HEM - Computational Design of High Energetic Materials: Case of Chelate Complexes (RS-ScienceFundRS-Promis-6066886)
Институција/група
IHTMTY - CONF AU - Veljković, Ivana S. AU - Đunović, Aleksandra B. AU - Veljković, Dušan PY - 2023 UR - https://cer.ihtm.bg.ac.rs/handle/123456789/6654 AB - Positive values of electrostatic potential on the surface of high-energy molecules are a good indicator of the high sensitivity towards detonation. Here, we used Bond Dissociation Energy and Molecular Electrostatic Potential calculations to predict the influence of the halogen substituents on the detonation properties of selected halogen-containing dinitronaphthalenes. Results of ab initio calculations indicated that halogen substituents might affect the geometry of the nitro-groups and lead to decreased stability of the weakest C-N bonds. Presence of halogen substituents also affects the values of the electrostatic potentials in the central regions of the molecular surfaces. AB - Pozitivne vrednosti elektrostatičkog potencijala na površini visokoenergetskih molekula su dobar pokazatelj visoke osetljivosti na detonaciju. U ovom radu smo koristili proračune energije disocijacije veze i molekularnog elektrostatičkog potencijala da bismo predvideli uticaj halogenih supstituenata na detonaciona svojstva odabranih dinitronaftalena koji sadrže halogen. PB - Belgrade : Serbian Chemical Society C3 - 59th Meeting of the Serbian Chemical Society, Book of Abstracts, Proceedings, June 1st-2nd, Novi Sad, Serbia / 59. Savetovanje Srpskog hemijskog društva, kratki izvodi radova, knjiga radova, 1-2 jun, Novi Sad T1 - Theoretical study of the influence of halogen substituents on sensitivity of polycyclic nitroaromatic explosives T1 - Teorijsko proučavanje uticaja halogenih substituenata na osetljivost policikljičnih nitroaromatičnih eksploziva SP - 113 EP - 113 UR - https://hdl.handle.net/21.15107/rcub_cer_6654 ER -
@conference{ author = "Veljković, Ivana S. and Đunović, Aleksandra B. and Veljković, Dušan", year = "2023", abstract = "Positive values of electrostatic potential on the surface of high-energy molecules are a good indicator of the high sensitivity towards detonation. Here, we used Bond Dissociation Energy and Molecular Electrostatic Potential calculations to predict the influence of the halogen substituents on the detonation properties of selected halogen-containing dinitronaphthalenes. Results of ab initio calculations indicated that halogen substituents might affect the geometry of the nitro-groups and lead to decreased stability of the weakest C-N bonds. Presence of halogen substituents also affects the values of the electrostatic potentials in the central regions of the molecular surfaces., Pozitivne vrednosti elektrostatičkog potencijala na površini visokoenergetskih molekula su dobar pokazatelj visoke osetljivosti na detonaciju. U ovom radu smo koristili proračune energije disocijacije veze i molekularnog elektrostatičkog potencijala da bismo predvideli uticaj halogenih supstituenata na detonaciona svojstva odabranih dinitronaftalena koji sadrže halogen.", publisher = "Belgrade : Serbian Chemical Society", journal = "59th Meeting of the Serbian Chemical Society, Book of Abstracts, Proceedings, June 1st-2nd, Novi Sad, Serbia / 59. Savetovanje Srpskog hemijskog društva, kratki izvodi radova, knjiga radova, 1-2 jun, Novi Sad", title = "Theoretical study of the influence of halogen substituents on sensitivity of polycyclic nitroaromatic explosives, Teorijsko proučavanje uticaja halogenih substituenata na osetljivost policikljičnih nitroaromatičnih eksploziva", pages = "113-113", url = "https://hdl.handle.net/21.15107/rcub_cer_6654" }
Veljković, I. S., Đunović, A. B.,& Veljković, D.. (2023). Theoretical study of the influence of halogen substituents on sensitivity of polycyclic nitroaromatic explosives. in 59th Meeting of the Serbian Chemical Society, Book of Abstracts, Proceedings, June 1st-2nd, Novi Sad, Serbia / 59. Savetovanje Srpskog hemijskog društva, kratki izvodi radova, knjiga radova, 1-2 jun, Novi Sad Belgrade : Serbian Chemical Society., 113-113. https://hdl.handle.net/21.15107/rcub_cer_6654
Veljković IS, Đunović AB, Veljković D. Theoretical study of the influence of halogen substituents on sensitivity of polycyclic nitroaromatic explosives. in 59th Meeting of the Serbian Chemical Society, Book of Abstracts, Proceedings, June 1st-2nd, Novi Sad, Serbia / 59. Savetovanje Srpskog hemijskog društva, kratki izvodi radova, knjiga radova, 1-2 jun, Novi Sad. 2023;:113-113. https://hdl.handle.net/21.15107/rcub_cer_6654 .
Veljković, Ivana S., Đunović, Aleksandra B., Veljković, Dušan, "Theoretical study of the influence of halogen substituents on sensitivity of polycyclic nitroaromatic explosives" in 59th Meeting of the Serbian Chemical Society, Book of Abstracts, Proceedings, June 1st-2nd, Novi Sad, Serbia / 59. Savetovanje Srpskog hemijskog društva, kratki izvodi radova, knjiga radova, 1-2 jun, Novi Sad (2023):113-113, https://hdl.handle.net/21.15107/rcub_cer_6654 .