Molecule and Synthesis Design of a Family of High Energy Density Materials Based on "565" Chemical Structure

A family of high energy density materials based on "565" chemical structure were designed and the spatial structure, heat of formation, detonation velocity, detonation pressure and sensitivity of each compound were investigated systematically by density functional theory. The results show that all the designed molecules possess high positive heat of formation (from 336.8 to 4135.7 kJ mol(-1)) and moderate detonation properties (detonation velocities range from 6.15 to 11.69 km s(-1) and detonation pressures range from 16.4 to 68.28 GPa). Based on the values of detonation properties, impact sensitivities (range from 6.8 to 54.3cm) and bond dissociation energies (range from 30.7 to 402.6 kJ mol(-1)), compounds A1, A2, A4 and B4 were selected as the potential high energy density materials. Then frontier molecular orbital, electrostatic potential on the surface and thermal dynamic parameters of these selected molecules were simulated to give a better understanding of their chemical and physical properties. Also, a reasonable synthetic path of the selected molecules were provided for further experimental synthesis and testing.