Review on Realationships Between the Molecular and Crystal Structure of Explosives and Their Sensitivities

The relationships between molecular and crystal structures of explosives and their sensitivities are reviewed. Which include the theory criterions from molecular structures, such as nitro group charge, interaction energy among substitutes, electron-attracting ability, bond dissociation energy, bond order, bond gap between Highest Occupied Molecular Orbital (HOMO) and Lower Unoccupied Molecular Orbital (LUMO), electrostatic potential at the midpoint of the C—NO2 bond, and nuclear magnetic resonance (NMR) chemical shift; and the impact effect of the anisotropy of crystal, π-stacked structures, and hydrogen bond on sensitivities in crystal packing. And it will be necessary to explore the sensitivities on the mesoscale level in the future.