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Influence of Nitro Group Substitutes to the Stability and Energetic Properties of N-(2,4,6-trinitrophenyl)-1<i>H</i>- 1,2,4-triazol-3-amine
Institute of Theoretical Physics and Astronomy, Vilnius University, Vilnius, Lithuania
Institute of Biochemistry, Vilnius University, Vilnius, Lithuania
The General Jonas ?emaitis Miltitary Academy of Lithuania, Vilnius, Lithuania
- 1 Institute of Theoretical Physics and Astronomy, Vilnius University, Vilnius, Lithuania
- 2 Institute of Biochemistry, Vilnius University, Vilnius, Lithuania
- 3 The General Jonas ?emaitis Miltitary Academy of Lithuania, Vilnius, Lithuania
American Journal of Analytical Chemistry·Volume 08 (2017)·Pages 125–141·Published 4 February 2017·DOI10.4236/ajac.2017.82010
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Abstract
In the paper, we aim to show N-(2,4,6-trinitrophenyl)-1 H -1,2,4-triazol-3-amine (HM-I) as explosive material that satisfies requirements of sensitivity and hydrolytically stability. The influence of nitro group substitutions on the thermal and chemical stability as well as the explosive performance of HM-I is also investigated. We found that nitro group substitution to the triazole ring of HM-I can significantly improve the properties of this new material. Only -NH2 substitution position (but not their number) in the core molecule is appropriate to increase the stability and improve explosive performances of HM-I.
KeywordsExplosive MaterialsQuantum Chemistry CalculationsDetonation VelocityOxygen Balance
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