Abstract
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.
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Acknowledgements
Part of this work was conducted as the study, “A study on prediction method of thermal stability” (Japan Chemical Industry Association) supported by the Ministry of International Trade and Industry.
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Bao, G., Abe, R.Y. & Akutsu, Y. Bond dissociation energy and thermal stability of energetic materials. J Therm Anal Calorim 143, 3439–3445 (2021). https://doi.org/10.1007/s10973-020-10273-1
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DOI: https://doi.org/10.1007/s10973-020-10273-1
Keywords
- Bond dissociation energy
- DSC
- Accelerating rate calorimetry
- Molecular orbital package