ArticleJournal of molecular modeling2020
Theoretical exploration about the thermal stability and detonation properties of nitro-substituted hypoxanthine.
Article in Journal of molecular modeling, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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3 authors.
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Abstract
Nitro-substituted derivatives of hypoxanthine are designed by substituting the hydrogen atoms by nitro groups. The heats of formation (HOF) are calculated at the G3MP2 level to confirm the thermal stability. Also, the bond dissociation energy (BDE) accompanied by the bond order is calculated at the same level to explore kinetic stability. To evaluate the potential application as high-energy density materials, the explosive heat, the molecular density, the detonation pressure, and detonation velocity are estimated by using the Kamlet-Jacobs (K-J) equation. Furthermore, the molecular sensitivities are considered by calculating the character height (H
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