Abstract
We have investigated the posibility of a link between the impact sensitivities of energetic compounds and the space available to their molecules in their crystal lattices. As a measure of this space , we use ΔV=Veff – V(0.002), where Veff is the effective molecular volume obtained from the crystal density and V(0.002) is that enclosed by the 0.002 au contour of the molecule´s gas phase electronic density, determined computationally.
When experimental impact sensitivity was plotter against ΔVfor a series of 20 compounds, the nitramines formed a separate group showing little dependence upon ΔV. Their impact sensitivities correlate well with an anomalous imbalance in the electrostatic potentials on their molecular surfaces.
The impact sensitivities of non-nitramines, on the other hand, depem much more strongly upon Δ , and can by quite effectively related to it if an electrostatically-based correction term is included.