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
