STUDY OF ELECTRON DENSITY OF MOLECULES, INTERMOLECULAR FORCES AND IMPACT SENSITIVITY OF EXPLOSIVES

摘要

The electron densities for the selective set of twenty explosives with composition C-H-N-Owere calculated (i) for individual molecules and (ii) for molecules placed in crystal cell. Indirect linearity of absolute difference of charges for bonds C-NO_2, N-NO_2 and O-NO_2 versus the length of the bond was founded in both cases. The influence of non-covalent hydrogen bonds for distinctly decreasing of the impact sensitivity was confirmed. On the base of results from experimental methods such as the impact sensitivity and theoretical methods such as molecular mechanics and molecular density calculations for selected set of twenty explosives the possibilities of prediction for impact sensitivity of new energetic materials are discussed.