Studies on energetic properties for nitrotetrazole substituted triazole and oxadiazole derivatives with density functional theory

Abstract

The solid state heats of formation (HOF) for 14 designed compounds are calculated using the Politzer approach. The gas phase HOF are predicted with the density functional theory (DFT) B3PW91/6-31 G(d, p) method by means of designed isodemic reactions. All the designed compounds possess solid state HOF above 830 kJ/mol. Furthermore, the results consistently show that C-substituted tetrazoles possess higher HOFs than the corresponding N-substituted isomers. The crystal densities of the designed compounds were predicted with the cvff force field. All of the designed compounds had densities greater than 1.73 g/cm3. The detonation velocities and pressures were evaluated using the Kamlet–Jacobs equations, utilizing the predicted densities and solid state HOF. It was found that designed compounds have a detonation velocity above 8.3 km/s and detonation pressure over 30 GPa. The nitrogen content, oxygen balance and predicted performance implies that the designed molecules are expected to be candidates for high-energy materials (HEMs).