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Nitro Derivatives of Parabanic Acid as Potential Explosives: A Theoretical Study
Date
2014-01-01
Author
Türker, Burhan Lemi
Varis, Serhat
Metadata
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This work is licensed under a
Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License
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This work deals with certain parabanic acid (PA) derivatives because they possess great calculated density (>1.8 gcm(-3)) and high content of nitrogen (26%). Computed ballistic properties of eight different parabanic acid derivatives are presented. The structures were optimized at the B3LYP/6-31G(d, p) level. The calculated data for PA are found to be compatible with the experimental X-ray data. The detonation performance analyses were done using empirical Kamlet-Jacobs equations. Additionally, detonation products were assigned and power index were calculated. All the compounds considered are powerful candidates for high energy materials.
Subject Keywords
Parabanic acid
,
Explosive
,
Detonation
,
Density functional calculations
URI
https://hdl.handle.net/11511/57571
Journal
ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE
DOI
https://doi.org/10.1002/zaac.201300332
Collections
Department of Chemistry, Article