Studies on characterisation and thermal behaviour of 3-amino-5-nitro-1,2,4-triazole and its derivatives

Sikder, A. K.; Geetha, M.; Sarwade, D. B.; Agrawal, J. P.

doi:10.1016/s0304-3894(00)00322-8

Cited by 35 publications

(24 citation statements)

References 9 publications

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“…No general relationship between sensitivity and C-NO 2 dissociation energy was found in our article. Table 2 lists the total energies and ZPE at the B3LYP/6-31G* method for several reference compounds involved in the isodesmic reactions (3)(4)(5)(6)(7)(8)(9)(10)(11)(12)(13). Thermodynamic information was obtained from scaled vibrational frequencies with scaling factors taken from Scott and Radom [39].…”

Section: Resultsmentioning

confidence: 99%

“…For the isodesmic reaction (3)(4)(5)(6)(7)(8)(9)(10)(11)(12)(13), heat of reaction DH 298 at 298 K can be calculated from the following equation:…”

Section: Theory and Computational Detailsmentioning

confidence: 99%

“…Prabhakaran et al [12] have evaluated the kinetic parameters of NTO using various kinetic models. Nitrotriazole derivatives represent a new generation of energetic materials, which are of interest because of their potential high density, energy, and properties as solid propellant oxidizers [13].…”

Section: Introductionmentioning

confidence: 99%

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Theoretical studies on a series of 1,2,3-triazoles derivatives as potential high energy density compounds

Zhang

2011

Struct Chem

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Based on the full-optimized molecular geometric structures at B3LYP/6-31G* and B3P86/6-31G* levels, the densities (q), detonation velocities (D), and pressures (P) for a series of 1,2,3-triazole derivatives, as well as their thermal stabilities, were investigated to look for high energy density compounds (HEDCs). The heats of formation (HOFs) are also calculated via designed isodesmic reactions. The calculations on the bond dissociation energies (BDEs) indicate that the BDEs of the initial scission step are between 53 and 70 kcal/mol, and 4-nitro-1,2,3-triazole is the most reactive compound, while 1-(2 0 ,4 0 -dinitrophenyl)-5-nitro-1,2,3-triazole is the least reactive compound for 1,2,3-triazole derivatives studied. The condensed phase heats of formation are also calculated for the title compounds. These results would provide basic information for the further studies of HEDCs. The detonation data of 1-(3 0 ,4 0 -dinitrophenyl)-4-nitro-1,2,3-triazole and 1-(2 0 ,4 0 -dinitrophenyl)-4-nitro-1,2,3-triazole show that they meet the requirement for HEDCs.

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Section: Resultsmentioning

confidence: 99%

“…For the isodesmic reaction (3)(4)(5)(6)(7)(8)(9)(10)(11)(12)(13), heat of reaction DH 298 at 298 K can be calculated from the following equation:…”

Section: Theory and Computational Detailsmentioning

confidence: 99%

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Theoretical studies on a series of 1,2,3-triazoles derivatives as potential high energy density compounds

Zhang

2011

Struct Chem

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“…[1,2] Klapötke, Shreeve and other research groups have performed studies on high-nitrogen energetic salts and compounds, such as azides, [3][4][5][6][7][8][9][10] imidazoles, [10][11][12][13][14][15][16][17] triazoles, [18][19][20][21][22][23][24][25][26][27][28][29][30][31] tetrazoles, [7, and their derivatives. [62] Recently, energetic compounds, using 5-nitro-tetrazolate, [48,49,63] 5,5Ј-bistetrazole, [52] and 5,5-azotetrazolate [64] anions or 5-aminotetrazole, [65] 1,5-diaminotetrazole (DAT), [32][33][34][35][36][37][38][39][40]…”

Section: Introductionmentioning

confidence: 99%

Preparation, Crystal Structure, and Thermal Decomposition of the Four‐coordinated Zinc Compound Based on 1,5‐Diaminotetrazole

Zhang

et al. 2013

Zeitschrift anorg allge chemie

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Abstract. The environmental friendly energetic coordination compound Zn(DAT) 2 (Ac) 2 (1) (Ac = acetic) was synthesized from 1,5-diaminotetrazole (DAT), and characterized by elemental analysis and FT-IR spectroscopy. The crystal structure was determined by X-ray single crystal diffraction. The crystallographic data showed that compound 1 belongs to the monoclinic system, space group Cc, with cell parameters: a = 17.595(5) Å, b = 7.3060(18) Å, c = 14.076(4) Å, β = 123.449(4)°, V = 1509.7(7) Å 3 , Z = 4, D c = 1.688 g·cm -3 . In 1, the zinc cation is four-coordinated with two oxygen atoms from the two acetic carboxyl groups and two 4-nitrogen atoms of DAT molecules, and exhibits a distorted-tetrahedron configuration. Thermal de-

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“…So the amino and nitro derivatives of 1,2, 4-triazole have been used as insensitive explosive products for weapon applications [17].…”

Section: Introductionmentioning

confidence: 99%

FT-IR, FT-Raman, vibrational assignments, and density functional studies of 1,2,4-triazole-3-carboxylic acid, and its tautomers, dimers

Yurdakul

Tanrıbuyurdu

2011

Struct Chem

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The molecular geometry, relative energy, and vibrational properties (harmonic wavenumbers, total energy distributions) of several plausible tautomers and homodimers of 1,2,4-triazole-3-carboxylic acid (TCA) molecule were analyzed by applying the density functional theory (DFT), with the B3LYP functional and the 6-311??G(d,p) basis set. FT-IR and FT-Raman spectra of the biomolecule TCA were recorded in the regions 4000-100 cm -1 and 3500-100 cm -1 , respectively. The calculated vibrational wavenumbers were compared with IR and Raman experimental data. The atomic charges and the dimer forms of the most stable tautomer were also discussed.

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Studies on characterisation and thermal behaviour of 3-amino-5-nitro-1,2,4-triazole and its derivatives

Cited by 35 publications

References 9 publications

Theoretical studies on a series of 1,2,3-triazoles derivatives as potential high energy density compounds

Theoretical studies on a series of 1,2,3-triazoles derivatives as potential high energy density compounds

Preparation, Crystal Structure, and Thermal Decomposition of the Four‐coordinated Zinc Compound Based on 1,5‐Diaminotetrazole

FT-IR, FT-Raman, vibrational assignments, and density functional studies of 1,2,4-triazole-3-carboxylic acid, and its tautomers, dimers

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