Nitro-acetylacetonato complexes as a new class of highly energetic materials: synthesis, characterization and quantum chemical studies
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Chelate coordination compounds represent a new class of promising highly energetic
materials with improved performance and stability. In this work, we used quantum
chemical calculations to predict detonation characteristics of selected nitro-acetylacetonato
complexes of transition metals. Electrostatic potential maps and bond dissociation energies
of C-NO2 bonds were calculated for these complexes and analyzed. Selected nitroacetylacetonato complexes were prepared and characterized by UV/VIS spectroscopy. The
results of the open-flame tests showed that nitro-acetylacetonato complexes burn upon
ignition and that these molecules could be used as a new class of highly energetic
materials.
Acknowledgment: This research was supported by the Science Fund of the Republic of
Serbia, PROMIS, #6066886, CD-HEM.
Izvor:
58th Meeting of the Serbian Chemical Society, Belgrade, Serbia, 9th-10th June, 2022. In: Book of Abstracts and Proceedings, 2022Finansiranje / projekti:
- CD-HEM - Computational Design of High Energetic Materials: Case of Chelate Complexes (RS-ScienceFundRS-Promis-6066886)
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Institucija/grupa
Hemijski fakultet / Faculty of ChemistryTY - CONF AU - Kretić, Danijela S. AU - Veljković, Ivana S. AU - Đunović, Aleksandra B. AU - Veljković, Dušan Ž. PY - 2022 UR - http://cherry.chem.bg.ac.rs/handle/123456789/5829 AB - Chelate coordination compounds represent a new class of promising highly energetic materials with improved performance and stability. In this work, we used quantum chemical calculations to predict detonation characteristics of selected nitro-acetylacetonato complexes of transition metals. Electrostatic potential maps and bond dissociation energies of C-NO2 bonds were calculated for these complexes and analyzed. Selected nitroacetylacetonato complexes were prepared and characterized by UV/VIS spectroscopy. The results of the open-flame tests showed that nitro-acetylacetonato complexes burn upon ignition and that these molecules could be used as a new class of highly energetic materials. 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 - Nitro-acetylacetonato complexes as a new class of highly energetic materials: synthesis, characterization and quantum chemical studies UR - https://hdl.handle.net/21.15107/rcub_cherry_5829 ER -
@conference{ author = "Kretić, Danijela S. and Veljković, Ivana S. and Đunović, Aleksandra B. and Veljković, Dušan Ž.", year = "2022", abstract = "Chelate coordination compounds represent a new class of promising highly energetic materials with improved performance and stability. In this work, we used quantum chemical calculations to predict detonation characteristics of selected nitro-acetylacetonato complexes of transition metals. Electrostatic potential maps and bond dissociation energies of C-NO2 bonds were calculated for these complexes and analyzed. Selected nitroacetylacetonato complexes were prepared and characterized by UV/VIS spectroscopy. The results of the open-flame tests showed that nitro-acetylacetonato complexes burn upon ignition and that these molecules could be used as a new class of highly energetic materials. 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 = "Nitro-acetylacetonato complexes as a new class of highly energetic materials: synthesis, characterization and quantum chemical studies", url = "https://hdl.handle.net/21.15107/rcub_cherry_5829" }
Kretić, Danijela S., Veljković, I. S., Đunović, A. B.,& Veljković, D. Ž.. (2022). Nitro-acetylacetonato complexes as a new class of highly energetic materials: synthesis, characterization and quantum chemical studies. 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_5829
Kretić, Danijela S., Veljković IS, Đunović AB, Veljković DŽ. Nitro-acetylacetonato complexes as a new class of highly energetic materials: synthesis, characterization and quantum chemical studies. 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_5829 .
Kretić, Danijela S., Veljković, Ivana S., Đunović, Aleksandra B., Veljković, Dušan Ž., "Nitro-acetylacetonato complexes as a new class of highly energetic materials: synthesis, characterization and quantum chemical studies" 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_5829 .