Investigation of Structure-Property Relationships of Three Nitroaromatic Compounds: 1-Fluoro-2,4,6-trinitrobenzene, 2,4,6-Trinitrophenyl Methanesulfonate, and 2,4,6-Trinitrobenzaldehyde

Recently the investigation of the correlation between the crystal structure and important properties such as the sensitivity and thermostability of energetic materials has gained more and more interest among experts in the field. To contribute to this development, several models for the sensitivity prediction of energetic materials have been applied to the title compounds. Very often, older models that focus on bond dissociation enthalpy or electrostatic potential result in values that differ significantly from values of actual measurements. However, more recent models such as Hirshfeld surface analysis and fingerprint plot analysis offer an improved correlation between prediction and practical tests. We compared these methods with the aforementioned older models and gained further insight into the structure-property relationships of energetic materials. The accuracy of predictions of structure-property relationships that can be deduced from a crystal structure increases with the sample size over time. Therefore, this method should be pursued and applied to different energetic materials in the future, for a better understanding of those relationships.

Automated summary

Recent models such as Hirshfeld surface analysis and fingerprint plot analysis offer improved sensitivity predictions for energetic materials; the accuracy of structure-property relationship predictions from crystal structures increases with sample size over time; future research should continue to investigate different energetic materials for a better understanding of these relationships.