Theoretical design of pyrazine-based high energy materials

Abstract Density functional theory is performed to investigate a series of high energy density materials (HEDMs) containing pyrazine ring at B3LYP/6-31G(d) level. Detonation velocities and detonation pressures of these compounds are evaluated using empirical Kamlet–Jacobs equations on the basis of the calculated crystal densities and solid-phase heats of formation. These compounds exhibit large solid-phase heats of formation (656.27–854.12 kJ/mol), high crystal densities (1.80–2.00 g/cm 3 ) and good detonation performance (detonation velocities over 8.84 km/s, detonation pressures over 34.65 GPa). Based on the bond dissociation energy calculation, these compounds exhibit good detonation performance.