Solvation effect on coventional explosives

Effects of seven solvents on the feature bond lengths, nitro group charges, dipole moment, solvation energy and bond dissociation energy of 22 common explosive molecules were investigated by the density functional theory (DFT) and polarization continuum model (PCM). Results show that the solvent molecules can polarize the explosive molecules and change the electronic structure of explosive molecules so as to influence their geometric construction and energy. For the solvents with a dielectric constant between 0-10.36, as the polarity of the solvent increase, the feature bond length and solvation energy of explosive molecules decrease, whereas the negative nitro group charge and the dipole moment increase.