Bond dissociation energy and thermal stability of energetic materials

• DOI: 10.1007/s10973-020-10273-1
• Publication Date: 2020-10-09T22:02:30Z
• Authors: Guojun Bao; René Yo Abe; Yoshiaki Akutsu
• Keywords: Bond-dissociation energy; Bond energy; Energetic material

Thermal stability of energetic materials is often screened by differential scanning calorimetry and accelerating rate calorimetry measurements. On the other hand, bond dissociation energies can explain reactivity or stability of chemical compounds. Here bond dissociation energy was derived from standard enthalpies of formation estimated by semi-empirical molecular orbital calculations using the MOPAC-PM7 package. The weakest bond dissociation energies of energetic materials and their onset temperatures in differential scanning calorimetry and accelerating rate calorimetry measurements correlated well, except for molecules where decomposition was favored by effects like intermolecular interactions. Bond dissociation energies derived from molecular orbital calculations have been found useful to roughly predict onset temperatures in the calorimetric measurements for energetic materials where data may sometimes not be available.