Molecular structure of 4-amino-1,2,4-triazol-5-one and a density-functional theoretical investigation of its dimers and crystal band structure

Ma, Hua; Xiao, Heming; Song, Jirong; Ju, Xue‐Hai; Zhu, Wei; Yu, Kai‐Bei

doi:10.1016/j.chemphys.2007.11.020

Cited by 8 publications

(4 citation statements)

References 19 publications

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“…3-nitro-1,2,4-triazol-5-one (NTO) is a kind of insensitive high-energy explosive with excellent comprehensive performance [ 28 , 29 ]. The more mature synthesis method of NTO is by nitration of TO(1,2,4-triazol-5-one), which is synthesized from semicarbazide hydrochloride and formic acid using condensation and cyclization reaction.…”

Section: Nitrification Of Azoles Nitrogen-rich Heterocyclic Energetic...mentioning

confidence: 99%

Nitrification Progress of Nitrogen-Rich Heterocyclic Energetic Compounds: A Review

2022

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As a momentous energetic group, a nitro group widely exists in high-energy-density materials (HEDMs), such as trinitrotoluene (TNT), 1,3,5-triamino-2,4,6-trinitrobenzene (TATB), cyclo-1,3,5-trimethylene-2,4,6-trinitramine (RDX), etc. The nitro group has a significant effect on improving the oxygen balance and detonation performances of energetic materials (EMs). Moreover, the nitro group is a strong electron-withdrawing group, and it can increase the acidity of the acidic hydrogen-containing nitrogen-rich energetic compounds to facilitate the construction of energetic ionic salts. Thus, it is possible to design nitro-nitrogen-rich energetic compounds with adjustable properties. In this paper, the nitration methods of azoles, including imidazole, pyrazole, triazole, tetrazole, and oxadiazole, as well as azines, including pyrazine, pyridazine, triazine, and tetrazine, have been concluded. Furthermore, the prospect of the future development of nitrogen-rich heterocyclic energetic compounds has been stated, so as to provide references for researchers who are engaged in the synthesis of EMs.

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Section: Nitrification Of Azoles Nitrogen-rich Heterocyclic Energetic...mentioning

confidence: 99%

Nitrification Progress of Nitrogen-Rich Heterocyclic Energetic Compounds: A Review

2022

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show abstract

“…Therefore, the calculated detonation velocities and detonation pressure are 7064 m/s and 21.1 GPa based on the calculated HOF and the determined crystal density of 1.670 g cm À3 [11] by X-ray diffraction analysis, respectively.…”

Section: Heat Of Formation and Detonation Propertiesmentioning

confidence: 99%

Non-isothermal decomposition kinetics, thermal behavior and computational detonation properties on 4-amino-1,2,4-triazol-5-one (ATO)

Song

et al. 2008

Journal of Analytical and Applied Pyrolysis

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“…pyrazolones [30], betaketonitriles [31], cyclohexanediones [32,33]. On the other hand, 1,2,4-triazol-5-one system, bearing different substituents, has been a subject of extensive experimental and computational studies which were aimed to determine structural and spectral properties of respective derivatives [34][35][36][37][38][39][40].…”

Section: Introductionmentioning

confidence: 99%

Experimental and theoretical investigations on the keto–enol tautomerism of 4-substituted 3-[1-methylpyrrol-2-yl)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one derivatives

Pitucha¹,

Karczmarzyk²,

Wysocki³

et al. 2011

Journal of Molecular Structure

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Molecular structure of 4-amino-1,2,4-triazol-5-one and a density-functional theoretical investigation of its dimers and crystal band structure

Cited by 8 publications

References 19 publications

Nitrification Progress of Nitrogen-Rich Heterocyclic Energetic Compounds: A Review

Nitrification Progress of Nitrogen-Rich Heterocyclic Energetic Compounds: A Review

Non-isothermal decomposition kinetics, thermal behavior and computational detonation properties on 4-amino-1,2,4-triazol-5-one (ATO)

Experimental and theoretical investigations on the keto–enol tautomerism of 4-substituted 3-[1-methylpyrrol-2-yl)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one derivatives

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