Aminonitronaphthalenes as possible high energy density materials

As part of a series of studies evaluating the thermodynamic properties of new potential high energy materials, a series of calculations was performed on a variety of naphthalene molecules having amino and nitro groups. Calculations on seven aminonitronaphthalene molecules were performed, determining their minimum-energy geometries, vibrational frequencies, and energies. Enthalpies of formation were determined using atomization reactions, and subsequently enthalpies of combustion or decomposition were determined. Specific enthalpies of decomposition ranged from 4.1-4.8 kJ/g, while specific enthalpies of combustion ranged more widely, from 13 to almost 21 kJ/g. Some detonation properties of some of the derivatives rival those of current HEDMs.