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

• DOI: 10.1021/acs.cgd.0c01049
• Publication Date: 2020-12-12T05:59:22Z
• Authors: Dominik E. Dosch; Marco Reichel; Max Born; Thomas M. Klapötke; Konstantin Karagh...
• Keywords: Crystal Structure Prediction; Thermostability; Energetic material

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