Tris(3-nitropentane-2,4-dionato-κ2 O,O′) Complexes as a New Type of Highly Energetic Materials: Theoretical and Experimental Considerations

Decreasing the sensitivity towards detonation of high-energy materials (HEMs) is ultimate goal numerous theoretical and experimental studies. It known that positive electrostatic potential above central areas molecular surface related to high molecules. Coordination compounds offer additional structural features can be used for adjustment values this class HEM compounds. By a careful combination transition metal atoms ligands, it possible achieve fine-tuning on chelate complexes. Here we combined Density Functional Theory calculations with data evaluate properties tris(3-nitropentane-2,4-dionato-κ2 O,O′) (nitro-tris(acetylacetonato)) complexes Cr(III), Mn(III), Fe(III), Co(III). Analysis Bond Dissociation Energies (BDE) C-NO2 bonds Molecular Electrostatic Potentials (MEP) showed these may act as IR spectra initiation Co(AcAc-NO2)3 complex in open flame confirmed The measured heat combustion was 14,133 J/g, which confirms compound. results also indicated addition rings new tool controlling coordination