Charge Distributions of Nitro Groups Within Organic Explosive Crystals: Effects on Sensitivity and Modeling.

ABSTRACT: The charge distribution of NO₂ groups within the crystalline polymorphs of energetic materials strongly affects their explosive properties. We use the recently introduced basis-space iterated stockholder atom partitioning of high-quality charge distributions to examine the approximations that can be made in modeling polymorphs and their physical properties, using 1,3,5-trinitroperhydro-1,3,5-triazine, trinitrotoluene, 1-3-5-trinitrobenzene, and hexanitrobenzene as exemplars. The NO₂ charge distribution is strongly affected by the neighboring atoms, the rest of the molecules, and also significantly by the NO₂ torsion angle within the possible variations found in observed crystal structures. Thus, the proposed correlations between the molecular electrostatic

SUBMITTER: Aina AA 

PROVIDER: S-EPMC6648017 | biostudies-literature | 2019 May

REPOSITORIES: biostudies-literature