Publication at Faculty of Mathematics and Physics |
2006
Abstract
The electron densities for the selective set of explosives with composition C-H-N-O were calculated (i) for individual molecules and (ii) for molecules placed in crystal cell. Indirect linearity between absolute partial charges difference for bonds C-NO2, N-NO2 and O-NO2 versus the bond length was founded in both cases.
The influence of non-covalent hydrogen bonds on distinctly decreasing impact sensitivity was confirmed. On the base of the results from impact sensitivity literary values, theoretical methods such as molecular mechanics and the electron density for set of twenty explosives the prediction possibilities for sensitivity of new energetic materials are discussed.