Tris-(nitroacetylacetonato) complexes as new high-energy materials

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 obtained results agree with the experimental results that Collman et al. reported. The open flame test showed that this complex easily combusts when exposed to the open flame. Acknowledgments This research was supported by the Science Fund of the Republic of Serbia, PROMIS, #6066886,CD-HEM.