Nitro-acetylacetonato complexes as a new class of highly energetic materials: synthesis, characterization and quantum chemical studies

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.