Theoretical study of the influence of aromatic system size on the sensitivity of nitroaromatic explosives
Конференцијски прилог (Објављена верзија)
Метаподаци
Приказ свих података о документуАпстракт
One of the key properties of explosives that makes them prone to detonation is a positive
charge above the central regions of the molecular surface. Electrostatic potential maps
were calculated for tetranitro-derivatives of benzene, naphthalene, anthracene, tetracene,
and pentacene. Results of calculations performed at PBE/6-311G** level show that with
the increase in the number of condensed aromatic rings positive values of electrostatic
potentials in the central regions of studied nitroaromatic molecules decreases.[1] Results
obtained by bond dissociation energy analysis are consistent with the calculated
electrostatic potential maps indicating that aromatic system size could be used as a tool to
modify the sensitivity toward detonation of nitroaromatic explosives.
1. I. Veljkovic, J. Radovanovic, D. Veljkovic, RSC Adv. 2021, 11, 31933.
Acknowledgment: This research was supported by the Science Fund of the Republic of
Serbia, PROMIS, #6066886, CD-HEM
Извор:
58th Meeting of the Serbian Chemical Society, Belgrade, Serbia, 9th-10th June, 2022. In: Book of Abstracts and Proceedings, 2022Финансирање / пројекти:
- CD-HEM - Computational Design of High Energetic Materials: Case of Chelate Complexes (RS-ScienceFundRS-Promis-6066886)
Колекције
Институција/група
Hemijski fakultet / Faculty of ChemistryTY - CONF AU - Veljković, Ivana S. AU - Radovanović, Jelena I. AU - Veljković, Dušan Ž. PY - 2022 UR - http://cherry.chem.bg.ac.rs/handle/123456789/5830 AB - One of the key properties of explosives that makes them prone to detonation is a positive charge above the central regions of the molecular surface. Electrostatic potential maps were calculated for tetranitro-derivatives of benzene, naphthalene, anthracene, tetracene, and pentacene. Results of calculations performed at PBE/6-311G** level show that with the increase in the number of condensed aromatic rings positive values of electrostatic potentials in the central regions of studied nitroaromatic molecules decreases.[1] Results obtained by bond dissociation energy analysis are consistent with the calculated electrostatic potential maps indicating that aromatic system size could be used as a tool to modify the sensitivity toward detonation of nitroaromatic explosives. 1. I. Veljkovic, J. Radovanovic, D. Veljkovic, RSC Adv. 2021, 11, 31933. Acknowledgment: This research was supported by the Science Fund of the Republic of Serbia, PROMIS, #6066886, CD-HEM C3 - 58th Meeting of the Serbian Chemical Society, Belgrade, Serbia, 9th-10th June, 2022. In: Book of Abstracts and Proceedings T1 - Theoretical study of the influence of aromatic system size on the sensitivity of nitroaromatic explosives UR - https://hdl.handle.net/21.15107/rcub_cherry_5830 ER -
@conference{ author = "Veljković, Ivana S. and Radovanović, Jelena I. and Veljković, Dušan Ž.", year = "2022", abstract = "One of the key properties of explosives that makes them prone to detonation is a positive charge above the central regions of the molecular surface. Electrostatic potential maps were calculated for tetranitro-derivatives of benzene, naphthalene, anthracene, tetracene, and pentacene. Results of calculations performed at PBE/6-311G** level show that with the increase in the number of condensed aromatic rings positive values of electrostatic potentials in the central regions of studied nitroaromatic molecules decreases.[1] Results obtained by bond dissociation energy analysis are consistent with the calculated electrostatic potential maps indicating that aromatic system size could be used as a tool to modify the sensitivity toward detonation of nitroaromatic explosives. 1. I. Veljkovic, J. Radovanovic, D. Veljkovic, RSC Adv. 2021, 11, 31933. Acknowledgment: This research was supported by the Science Fund of the Republic of Serbia, PROMIS, #6066886, CD-HEM", journal = "58th Meeting of the Serbian Chemical Society, Belgrade, Serbia, 9th-10th June, 2022. In: Book of Abstracts and Proceedings", title = "Theoretical study of the influence of aromatic system size on the sensitivity of nitroaromatic explosives", url = "https://hdl.handle.net/21.15107/rcub_cherry_5830" }
Veljković, I. S., Radovanović, J. I.,& Veljković, D. Ž.. (2022). Theoretical study of the influence of aromatic system size on the sensitivity of nitroaromatic explosives. in 58th Meeting of the Serbian Chemical Society, Belgrade, Serbia, 9th-10th June, 2022. In: Book of Abstracts and Proceedings. https://hdl.handle.net/21.15107/rcub_cherry_5830
Veljković IS, Radovanović JI, Veljković DŽ. Theoretical study of the influence of aromatic system size on the sensitivity of nitroaromatic explosives. in 58th Meeting of the Serbian Chemical Society, Belgrade, Serbia, 9th-10th June, 2022. In: Book of Abstracts and Proceedings. 2022;. https://hdl.handle.net/21.15107/rcub_cherry_5830 .
Veljković, Ivana S., Radovanović, Jelena I., Veljković, Dušan Ž., "Theoretical study of the influence of aromatic system size on the sensitivity of nitroaromatic explosives" in 58th Meeting of the Serbian Chemical Society, Belgrade, Serbia, 9th-10th June, 2022. In: Book of Abstracts and Proceedings (2022), https://hdl.handle.net/21.15107/rcub_cherry_5830 .