Theoretical study of the influence of halogen substituents on sensitivity of polycyclic nitroaromatic explosives
Teorijsko proučavanje uticaja halogenih substituenata na osetljivost policikljičnih nitroaromatičnih eksploziva
Konferencijski prilog (Objavljena verzija)
Metapodaci
Prikaz svih podataka o dokumentuApstrakt
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.
Ključne reči:
energetic materials / nitroaromatic explosives / Bond Dissociation Energy / Molecular Electrostatic PotentialIzvor:
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, 113-113Izdavač:
- Belgrade : Serbian Chemical Society
Finansiranje / projekti:
- Ministarstvo nauke, tehnološkog razvoja i inovacija Republike Srbije, institucionalno finansiranje - 200026 (Univerzitet u Beogradu, Institut za hemiju, tehnologiju i metalurgiju - IHTM) (RS-MESTD-inst-2020-200026)
- Ministarstvo nauke, tehnološkog razvoja i inovacija Republike Srbije, institucionalno finansiranje - 200168 (Univerzitet u Beogradu, Hemijski fakultet) (RS-MESTD-inst-2020-200168)
- Ministarstvo nauke, tehnološkog razvoja i inovacija Republike Srbije, institucionalno finansiranje - 200288 (Inovacioni centar Hemijskog fakulteta u Beogradu doo) (RS-MESTD-inst-2020-200288)
- CD-HEM - Computational Design of High Energetic Materials: Case of Chelate Complexes (RS-ScienceFundRS-Promis-6066886)
Institucija/grupa
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 .