Theoretical Investigation of Pyridine Derivatives as High Energy Materials

In this work, properties of polynitro-bridged pyridine derivatives were systemically studied at the B3LYP/6-31G(d) level. Gas-phase heats of formation (HOFs) for the designed compounds were calculated using isodesmic reactions, and their solid-phase HOFs were estimated using the Politzer approach. All designed compounds possess large solid-phase HOFs, larger than 700 kJ/mol. Based on the predicted crystal densities, solid-phase HOFs, and chemical energies, detonation properties were evaluated by means of Kamlet-Jacobs empirical equations. The results show that detonation velocities and pressures of all of the designed compounds are above 9.30 km/s and 40.00 GPa, respectively. In addition, bond dissociation energy (BDE) was employed to investigate their thermal stability. Considering solid-phase HOFs, detonation performance, and thermal stability, most of the designed compounds meet the requirements of high energy density materials (HEDMs).