L-160 The Relation Between Sensitivity Parameters and the Molecular Structure of Energetic Materials

To ensure the safety in handling and application of explosive materials it is of interest to synthesize compounds with high performance but low sensitivity. Predicting the sensitivity of explosives e.g. towards heat, friction, impact or electric discharge is an important goal in the research of energetic materials. This paper reviews the progress made by researchers to understand the relationship between energetic materials' sensitivity and the molecular structure. Different correlations estimating the sensitivity towards impact and electric discharge are presented. Results of calculations indicate that Raman spectra and the creation of vibrational energy level diagrams can be used to determine the impact sensitivity of explosives. Different relationships between impact sensitivity and oxygen balance, as well as a concept of a trigger-linkage, electrostatic surface potentials and nitro group charges are embraced. Furthermore, some correlations between electric spark sensitivity and ¹³C and ¹⁵N NMR chemical shifts, detonation velocity and molecular structure of explosive compounds are summarized. A few theoretical approaches and simulations on bond dissociation energies, ab initio and semi-empirical methods are mentioned