A DFT Study on the Structures and Energies of Isomers of 4-Amino-1,3-dinitro-1,2,4-triazol-5-one-2-oxide: New High Energy Density Compounds

Isomers of 4‐amino‐1,3‐dinitrotriazol‐5‐one‐2‐oxide (ADNTONO) are of interest in the contest of insensitive explosives and were found to have true local energy minima at the DFT‐B3LYP/aug‐cc‐pVDZ level. The optimized structures, vibrational frequencies and thermodynamic values for triazol‐5‐one N‐ox...

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Veröffentlicht in:	Propellants, explosives, pyrotechnics explosives, pyrotechnics, 2013-06, Vol.38 (3), p.425-432
Hauptverfasser:	Ravi, Pasupala, Tewari, Surya P., Ramaswamy, Ramakrishna
Format:	Artikel
Sprache:	eng
Schlagworte:	Density Detonation Detonation pressure Detonation velocity Explosives Heat of explosion Isomers Mathematical analysis Minima N-Aminotriazol-5-one N-oxides Performance evaluation Stability Studies
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