Tris-(nitroacetylacetonato) complexes as new high-energy materials
Конференцијски прилог (Објављена верзија)
Метаподаци
Приказ свих података о документуАпстракт
Recent advances in high-energy materials studies have shown that coordination compounds are promising energetic compounds with satisfactory detonation properties and moderate sensitivity. Earlier experimental studies found that the nitro-acetylacеtonato aluminum (III) complex easily ignites in the air when heated. Theoretical calculations performed on nitroaromatic explosives revealed that molecular electrostatic potential over the C-NO2 bonds is a good tool for determining the impact sensitivity of these molecules. Herein, we calculated the molecular electrostatic potential and bond dissociation energies for several nitro-tris(acetylacetonato) complexes. A rough estimation of the electrostatic potential predicts slightly positive electrostatic potentials above the C-NO2 bonds. These results show that the metal ion replacement may induce the fine adjustment of electrostatic potential above the C-NO2 bonds in the nitro-chelate complexes. The reported results agree with the calculated bo...nd dissociation energies. These values indicate that introducing the transition metals in the nitro-chelate complexes may increase their sensitivity. However, we also synthesized and characterized the nitro-tris(acetylacetonato) cobalt(III) complex. The UV/VIS and FTIR tests confirmed that the synthesized complex was Co(acac-NO2)3. The open flame test showed that this complex easily combusts when exposed to the open flame.
Кључне речи:
high-energy materials / nitro-tris(acetylacetonato) complexes / theoretical calculations / nitro-tris(acetylacetonato) cobalt(III) comple / UV/VIS / FTIRИзвор:
Programme and Book of Abstracts - Twentieth Young Researchers Conference – Materials Science and Engineering, November 30 - December 02 2022, Belgrade, Serbia, 2022, 24-24Издавач:
- Institute of Technical Sciences of SASA
Финансирање / пројекти:
- CD-HEM - Computational Design of High Energetic Materials: Case of Chelate Complexes (RS-ScienceFundRS-Promis-6066886)
Институција/група
IHTMTY - CONF AU - Kretić, Danijela S. AU - Veljković, Ivana S. AU - Marković, Nikola AU - Veljković, Dušan PY - 2022 UR - https://cer.ihtm.bg.ac.rs/handle/123456789/6698 AB - Recent advances in high-energy materials studies have shown that coordination compounds are promising energetic compounds with satisfactory detonation properties and moderate sensitivity. Earlier experimental studies found that the nitro-acetylacеtonato aluminum (III) complex easily ignites in the air when heated. Theoretical calculations performed on nitroaromatic explosives revealed that molecular electrostatic potential over the C-NO2 bonds is a good tool for determining the impact sensitivity of these molecules. Herein, we calculated the molecular electrostatic potential and bond dissociation energies for several nitro-tris(acetylacetonato) complexes. A rough estimation of the electrostatic potential predicts slightly positive electrostatic potentials above the C-NO2 bonds. These results show that the metal ion replacement may induce the fine adjustment of electrostatic potential above the C-NO2 bonds in the nitro-chelate complexes. The reported results agree with the calculated bond dissociation energies. These values indicate that introducing the transition metals in the nitro-chelate complexes may increase their sensitivity. However, we also synthesized and characterized the nitro-tris(acetylacetonato) cobalt(III) complex. The UV/VIS and FTIR tests confirmed that the synthesized complex was Co(acac-NO2)3. The open flame test showed that this complex easily combusts when exposed to the open flame. PB - Institute of Technical Sciences of SASA C3 - Programme and Book of Abstracts - Twentieth Young Researchers Conference – Materials Science and Engineering, November 30 - December 02 2022, Belgrade, Serbia T1 - Tris-(nitroacetylacetonato) complexes as new high-energy materials SP - 24 EP - 24 UR - https://hdl.handle.net/21.15107/rcub_cer_6698 ER -
@conference{ author = "Kretić, Danijela S. and Veljković, Ivana S. and Marković, Nikola and Veljković, Dušan", year = "2022", abstract = "Recent advances in high-energy materials studies have shown that coordination compounds are promising energetic compounds with satisfactory detonation properties and moderate sensitivity. Earlier experimental studies found that the nitro-acetylacеtonato aluminum (III) complex easily ignites in the air when heated. Theoretical calculations performed on nitroaromatic explosives revealed that molecular electrostatic potential over the C-NO2 bonds is a good tool for determining the impact sensitivity of these molecules. Herein, we calculated the molecular electrostatic potential and bond dissociation energies for several nitro-tris(acetylacetonato) complexes. A rough estimation of the electrostatic potential predicts slightly positive electrostatic potentials above the C-NO2 bonds. These results show that the metal ion replacement may induce the fine adjustment of electrostatic potential above the C-NO2 bonds in the nitro-chelate complexes. The reported results agree with the calculated bond dissociation energies. These values indicate that introducing the transition metals in the nitro-chelate complexes may increase their sensitivity. However, we also synthesized and characterized the nitro-tris(acetylacetonato) cobalt(III) complex. The UV/VIS and FTIR tests confirmed that the synthesized complex was Co(acac-NO2)3. The open flame test showed that this complex easily combusts when exposed to the open flame.", publisher = "Institute of Technical Sciences of SASA", journal = "Programme and Book of Abstracts - Twentieth Young Researchers Conference – Materials Science and Engineering, November 30 - December 02 2022, Belgrade, Serbia", title = "Tris-(nitroacetylacetonato) complexes as new high-energy materials", pages = "24-24", url = "https://hdl.handle.net/21.15107/rcub_cer_6698" }
Kretić, D. S., Veljković, I. S., Marković, N.,& Veljković, D.. (2022). Tris-(nitroacetylacetonato) complexes as new high-energy materials. in Programme and Book of Abstracts - Twentieth Young Researchers Conference – Materials Science and Engineering, November 30 - December 02 2022, Belgrade, Serbia Institute of Technical Sciences of SASA., 24-24. https://hdl.handle.net/21.15107/rcub_cer_6698
Kretić DS, Veljković IS, Marković N, Veljković D. Tris-(nitroacetylacetonato) complexes as new high-energy materials. in Programme and Book of Abstracts - Twentieth Young Researchers Conference – Materials Science and Engineering, November 30 - December 02 2022, Belgrade, Serbia. 2022;:24-24. https://hdl.handle.net/21.15107/rcub_cer_6698 .
Kretić, Danijela S., Veljković, Ivana S., Marković, Nikola, Veljković, Dušan, "Tris-(nitroacetylacetonato) complexes as new high-energy materials" in Programme and Book of Abstracts - Twentieth Young Researchers Conference – Materials Science and Engineering, November 30 - December 02 2022, Belgrade, Serbia (2022):24-24, https://hdl.handle.net/21.15107/rcub_cer_6698 .