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http://dx.doi.org/10.5012/jkcs.2022.66.3.185

Computational Study of Energetic Salts Based on the Combination of Nitrogen-rich Heterocycles  

Woo, Je-Hun (Department of Chemistry, Hannam University)
Seo, Hyun-Il (Department of Chemistry, Hannam University)
Kim, SeungJoon (Department of Chemistry, Hannam University)
Publication Information
Journal of the Korean Chemical Society / v.66, no.3, 2022 , pp. 185-193 More about this Journal
Abstract
The theoretical investigation has been performed to predict thermodynamic stability, density, detonation velocity, and detonation pressure of energetic salts produced by pairing of nitrogen-rich anions (tetrazine, oxadiazole etc.) and cations (NH3OH+, NH2NH3+, CH9N6+, C2H6N5+). All possible geometries and the binding energy for the trigger bond of energetic salts have been optimized at the B3LYP/cc-pVDZ level of theory. The detonation velocity and detonation pressure have been calculated using Kamlet-Jacobs equation, while enthalpy has been predicted at the G2MP2 level of theory. The predicted results reveal that the energetic salts including small sized NH3OH+(1) and NH2NH3+(2) cations increase detonation property. And also the energetic salts including more amino group (-NH2) such as CH9N6+(3) cation increase thermodynamic stability. These results provide basic information for the development the high energy density materials (HEDMs).
Keywords
High energy density material (HEDM); DFT; Nitrogen-rich heterocycles;
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