Chelate coordination compounds as a new class of high-energy materials: The case of nitro-bis(acetylacetonato) complexes
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The existence of areas of strongly positive electrostatic potential in the central regions of the molecular surface of high-energy molecules is a strong indicator that these compounds are very sensitive towards detonation. Development of high-energy compounds with reduced sensitivity towards detonation and high efficiency is hard to achieve since the energetic molecules with high performance are usually very sensitive. Here we used Density Functional Theory (DFT) calculations to study a series of bis(acetylacetonato) and nitro-bis(acetylacetonato) complexes and to elucidate their potential application as energy compounds with moderate sensitivities. We calculated electrostatic potential maps for these molecules and analyzed values of positive potential in the central portions of molecular surfaces in the context of their sensitivity towards detonation. Results of the analysis of the electrostatic potential demonstrated that nitro-bis(acetylacetonato) complexes of Cu and Zn have similar... values of electrostatic potential in the central regions (25.25 and 25.06 kcal/mol, respectively) as conventional explosives like TNT (23.76 kcal/mol). Results of analysis of electrostatic potentials and bond dissociation energies for the C-NO2 bond indicate that nitro-bis(acetylacetonato) complexes could be used as potential energetic compounds with satisfactory sensitivity and performance.
Keywords:
DFT calculations / Electrostatic potential / High-energy materialsSource:
Molecules, 2021, 26, 18, 5438-Publisher:
- MDPI
Funding / projects:
- Ministry of Education, Science and Technological Development, Republic of Serbia, Grant no. 200026 (University of Belgrade, Institute of Chemistry, Technology and Metallurgy - IChTM) (RS-200026)
- Ministry of Education, Science and Technological Development, Republic of Serbia, Grant no. 200168 (University of Belgrade, Faculty of Chemistry) (RS-200168)
- Ministry of Education, Science and Technological Development, Republic of Serbia, Grant no. 200288 (Innovation Center of the Faculty of Chemistry) (RS-200288)
- CD-HEM - Computational Design of High Energetic Materials: Case of Chelate Complexes (RS-6066886)
DOI: 10.3390/molecules26185438
ISSN: 1420-3049
WoS: 000701759900001
Scopus: 2-s2.0-85114630681
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IHTMTY - JOUR AU - Kretić, Danijela S. AU - Veljković, Ivana S. AU - Ðunović, Aleksandra B. AU - Veljković, Dušan Ž. PY - 2021 UR - https://cer.ihtm.bg.ac.rs/handle/123456789/4767 AB - The existence of areas of strongly positive electrostatic potential in the central regions of the molecular surface of high-energy molecules is a strong indicator that these compounds are very sensitive towards detonation. Development of high-energy compounds with reduced sensitivity towards detonation and high efficiency is hard to achieve since the energetic molecules with high performance are usually very sensitive. Here we used Density Functional Theory (DFT) calculations to study a series of bis(acetylacetonato) and nitro-bis(acetylacetonato) complexes and to elucidate their potential application as energy compounds with moderate sensitivities. We calculated electrostatic potential maps for these molecules and analyzed values of positive potential in the central portions of molecular surfaces in the context of their sensitivity towards detonation. Results of the analysis of the electrostatic potential demonstrated that nitro-bis(acetylacetonato) complexes of Cu and Zn have similar values of electrostatic potential in the central regions (25.25 and 25.06 kcal/mol, respectively) as conventional explosives like TNT (23.76 kcal/mol). Results of analysis of electrostatic potentials and bond dissociation energies for the C-NO2 bond indicate that nitro-bis(acetylacetonato) complexes could be used as potential energetic compounds with satisfactory sensitivity and performance. PB - MDPI T2 - Molecules T1 - Chelate coordination compounds as a new class of high-energy materials: The case of nitro-bis(acetylacetonato) complexes VL - 26 IS - 18 SP - 5438 DO - 10.3390/molecules26185438 ER -
@article{ author = "Kretić, Danijela S. and Veljković, Ivana S. and Ðunović, Aleksandra B. and Veljković, Dušan Ž.", year = "2021", abstract = "The existence of areas of strongly positive electrostatic potential in the central regions of the molecular surface of high-energy molecules is a strong indicator that these compounds are very sensitive towards detonation. Development of high-energy compounds with reduced sensitivity towards detonation and high efficiency is hard to achieve since the energetic molecules with high performance are usually very sensitive. Here we used Density Functional Theory (DFT) calculations to study a series of bis(acetylacetonato) and nitro-bis(acetylacetonato) complexes and to elucidate their potential application as energy compounds with moderate sensitivities. We calculated electrostatic potential maps for these molecules and analyzed values of positive potential in the central portions of molecular surfaces in the context of their sensitivity towards detonation. Results of the analysis of the electrostatic potential demonstrated that nitro-bis(acetylacetonato) complexes of Cu and Zn have similar values of electrostatic potential in the central regions (25.25 and 25.06 kcal/mol, respectively) as conventional explosives like TNT (23.76 kcal/mol). Results of analysis of electrostatic potentials and bond dissociation energies for the C-NO2 bond indicate that nitro-bis(acetylacetonato) complexes could be used as potential energetic compounds with satisfactory sensitivity and performance.", publisher = "MDPI", journal = "Molecules", title = "Chelate coordination compounds as a new class of high-energy materials: The case of nitro-bis(acetylacetonato) complexes", volume = "26", number = "18", pages = "5438", doi = "10.3390/molecules26185438" }
Kretić, D. S., Veljković, I. S., Ðunović, A. B.,& Veljković, D. Ž.. (2021). Chelate coordination compounds as a new class of high-energy materials: The case of nitro-bis(acetylacetonato) complexes. in Molecules MDPI., 26(18), 5438. https://doi.org/10.3390/molecules26185438
Kretić DS, Veljković IS, Ðunović AB, Veljković DŽ. Chelate coordination compounds as a new class of high-energy materials: The case of nitro-bis(acetylacetonato) complexes. in Molecules. 2021;26(18):5438. doi:10.3390/molecules26185438 .
Kretić, Danijela S., Veljković, Ivana S., Ðunović, Aleksandra B., Veljković, Dušan Ž., "Chelate coordination compounds as a new class of high-energy materials: The case of nitro-bis(acetylacetonato) complexes" in Molecules, 26, no. 18 (2021):5438, https://doi.org/10.3390/molecules26185438 . .