The chelate complexes as an improved high-energy compounds

Abstract

Recent studies in high-energy material design revealed that coordination compounds show excellent detonation performances. Earlier experimental studies found that the nitro-acetylacеtonato aluminum (III) complex easily combusts in the air when heated.1 These findings indicate that the nitro-acetylacetonato metal derivatives may act as potential energetic compounds. The intensive theoretical studies of classical explosives formerly revealed that the impact sensitivity of high-energy molecules could be predicted by analysis of molecular electrostatic potential over the C–NO2 bonds.2 This concept is applied here. In order to investigate their energetic properties, we calculated the molecular electrostatic potential and bond dissociation energies for the weakest C-NO2 bonds for several nitro-tris(acetylacetonato) complexes. The results show good agreement between bond dissociation energies calculated for the weakest C-NO2 bonds and a slightly positive electrostatic potential above the observed C-NO2 bonds. The bond dissociation energies for studied complexes are close to the BDE value calculated for the 1,3,5- triamino-2,4,6-trinitrobenzene classified as a significant low-sensitive explosive. We also noticed that the metal ion replacement may be used for fine-tuning of the electrostatic potential above the middle regions of the nitro-chelate rings. However, the presented results show that these compounds have moderate sensitivity, and that the positive electrostatic potential above the central area of the nitro-chelate rings could be used for the assessment of detonation properties of chelate energetic molecules. References 1. C. Đorđević, Croat. Chem. Acta 1963, 35, 129. 2. B.M. Rice, E.F.C. Byrd, J. Mater. Res. 2006, 10(21), 2444. Acknowledgments This research was supported by the Science Fund of the Republic of Serbia, PROMIS, #6066886, CD-HEM.