Quantum-chemical simulation of high-energy fluorodinitromethylazoxy compounds

The work addresses to the search and study of new high-energy density materials. The physicochemical properties of a series of fluorodinitromethyl-ONN-azoxy compounds were studied. Using parallel high-performance quantum chemical calculations, the geometry of the structures was optimized using the density functional theory and the IR absorption spectra were calculated. The enthalpy of formation in the gas phase of the studied compounds was determined using the methods of the atomization reaction and the reaction of formation of the studied compounds from simple substances. The dependence of the enthalpy of formation in the gas phase on the structural features of the compounds was analyzed. Various quantum chemical methods implemented in the Gaussian 09 and NWChem software packages were compared in terms of accuracy and time costs. An assessment was made of the use of the QSPR model to determine the enthalpy of sublimation.