Category: 84406-63-3

Keshavarz, Mohammad Hossein published the artcileA New General Correlation for Predicting Impact Sensitivity of Energetic Compounds, Name: 4-Nitro-2H-1,2,3-triazole, the publication is Propellants, Explosives, Pyrotechnics (2013), 38(6), 754-760, database is CAplus.

This paper describes an improved simple model for prediction of impact sensitivity of different classes of energetic compounds containing nitropyridines, nitroimidazoles, nitropyrazoles, nitrofurazanes, nitrotriazoles, nitropyrimidines, polynitroarenes, benzofuroxans, polynitroarenes with α-CH, nitramines, nitroaliphatics, nitroaliph. containing other functional groups, and nitrate energetic compounds The model is based on some mol. structural parameters. It is applied for 90 explosives, which have different mol. structures. The predicted results are compared with outputs of complex neural network approach as one of the best available methods. Root mean squares (rms) of deviations of different energetic compounds are 24 and 49 cm, corresponding to 5.88 and 12.01 J with 2.5 kg dropping mass, for new and neural network methods, resp. The novel model also predicts good results for eight new synthesized and miscellaneous explosives with respect to exptl. data.

Propellants, Explosives, Pyrotechnics published new progress about 84406-63-3. 84406-63-3 belongs to triazoles, auxiliary class Triazole,Nitro Compound, name is 4-Nitro-2H-1,2,3-triazole, and the molecular formula is C2H2N4O2, Name: 4-Nitro-2H-1,2,3-triazole.

Referemce:
https://en.wikipedia.org/wiki/1,2,3-Triazole,
Triazoles – an overview | ScienceDirect Topics

Lei, Fengbin published the artcileTheoretical research on structures and detonation performance for nitro derivatives of triazole, Safety of 4-Nitro-2H-1,2,3-triazole, the publication is Binggong Xuebao (2011), 32(1), 8-16, database is CAplus.

Twenty-one nitrotriazole compounds and its derivatives were calculated by d. functional theory. Their optimized geometries and electronic structures were computed at the B3LYP/6-31 + G (d,p) level. The optimized geometries of these compounds show that they have no imaginary frequencies, and they are stable on the potential energy surface. The heat capacity and enthalpy of some representative compounds at different temperatures were obtained by statistic thermodn. In order to calculate the standard enthalpies of formation for the derivatives of nitrotriazole, the isodesmic reactions were designed. The average molar volume and theor. d. were estimated using the Monte-Carlo method based on 0.001 e · bohr^-3 d. space. Furthermore, the detonation velocity and pressure of the derivatives were estimated using the Kamlet-Jacbos equation. The ring of triazole has some aromaticity and the detonation velocities of these compounds are between 7.08 and 9.53 km/s. Detonation performance shows that these compounds are very good candidates for energetic material.

Binggong Xuebao published new progress about 84406-63-3. 84406-63-3 belongs to triazoles, auxiliary class Triazole,Nitro Compound, name is 4-Nitro-2H-1,2,3-triazole, and the molecular formula is C2H2N4O2, Safety of 4-Nitro-2H-1,2,3-triazole.

Referemce:
https://en.wikipedia.org/wiki/1,2,3-Triazole,
Triazoles – an overview | ScienceDirect Topics

Lu, Meiheng published the artcileThermochemistry and Initial Decomposition Pathways of Triazole Energetic Materials, Quality Control of 84406-63-3, the publication is Journal of Physical Chemistry A (2020), 124(15), 2951-2960, database is CAplus and MEDLINE.

A thorough investigation of the initial decomposition pathways of triazoles and their nitro-substituted derivatives has been conducted using the MP2 method for optimization and DLPNO-CCSD(T) method for energy. Different initial thermolysis mechanisms are proposed for 1,2,4-triazole and 1,2,3-triazole, the two kinds of triazoles. The higher energy barrier of the primary decomposition path of 1,2,4-triazole (H-transfer path, ~52 kcal/mol) compared with that of 1,2,3-triazole (ring-open path, ~45 kcal/mol) shows that 1,2,4-triazole is more stable, consistent with exptl. observations. For nitro-substituted triazoles, more dissociation channels associated with the nitro group have been obtained and found to be competitive with the primary decomposition paths of the triazole skeleton in some cases. Besides, the effect of the nitro group on the decomposition pattern of the triazole skeleton has been explored, and it has been found that the electron-withdrawing nitro group has an opposite effect on the primary dissociation channels of 1,2,4-triazole derivatives and 1,2,3-triazole derivatives

Journal of Physical Chemistry A published new progress about 84406-63-3. 84406-63-3 belongs to triazoles, auxiliary class Triazole,Nitro Compound, name is 4-Nitro-2H-1,2,3-triazole, and the molecular formula is C2H2N4O2, Quality Control of 84406-63-3.

Referemce:
https://en.wikipedia.org/wiki/1,2,3-Triazole,
Triazoles – an overview | ScienceDirect Topics

Xu, Zhimin published the artcileTriphenylphosphine-assisted dehydroxylative Csp³-N bond formation via electrochemical oxidation, Related Products of triazoles, the publication is Chemical Communications (Cambridge, United Kingdom) (2019), 55(100), 15089-15092, database is CAplus and MEDLINE.

A dehydroxylative Csp³-N coupling reaction assisted by triphenylphosphine has been developed through electrochem. oxidation The reaction proceeds via anodic oxidation of triphenylphosphine to generate its corresponding radical cation, followed by reacting with hydroxyl groups to form alkoxy triphenylphosphonium ions, which are trapped by azoles or amides to construct C-N bonds. This method provides an efficient electrochem. strategy of activating hydroxyl groups to form C-N bonds under mild conditions.

Chemical Communications (Cambridge, United Kingdom) published new progress about 84406-63-3. 84406-63-3 belongs to triazoles, auxiliary class Triazole,Nitro Compound, name is 4-Nitro-2H-1,2,3-triazole, and the molecular formula is C10H14O2, Related Products of triazoles.

Referemce:
https://en.wikipedia.org/wiki/1,2,3-Triazole,
Triazoles – an overview | ScienceDirect Topics

Shao, Xiaoqing published the artcileDecarboxylative C_sp³-N Bond Formation by Electrochemical Oxidation of Amino Acids, Formula: C2H2N4O2, the publication is Organic Letters (2019), 21(22), 9262-9267, database is CAplus and MEDLINE.

Decarboxylative C_sp3-N coupling reactions have been developed through electrochem. oxidation of amino acids. The reaction proceeds via anodic oxidative decarboxylation of carboxylic acids to form stabilized carbocations, which are trapped by azoles or amides to construct C-N bonds. This method avoids the preactivation of carboxylic acids and the use of expensive transition-metals and external chem. oxidants.

Organic Letters published new progress about 84406-63-3. 84406-63-3 belongs to triazoles, auxiliary class Triazole,Nitro Compound, name is 4-Nitro-2H-1,2,3-triazole, and the molecular formula is C13H19Br2ClN2O, Formula: C2H2N4O2.

Referemce:
https://en.wikipedia.org/wiki/1,2,3-Triazole,
Triazoles – an overview | ScienceDirect Topics

Li, Xiao-Hong published the artcileTheoretical studies on a series of 1,2,3-triazole derivatives as potential high energy density compounds, Computed Properties of 84406-63-3, the publication is Structural Chemistry (2011), 22(3), 577-587, database is CAplus.

Based on the full-optimized mol. geometric structures at B3LYP/6-31G* and B3P86/6-31G* levels, the densities (ρ), 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 d. 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′,4′-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′,4′-dinitrophenyl)-4-nitro-1,2,3-triazole and 1-(2′,4′-dinitrophenyl)-4-nitro-1,2,3-triazole show that they meet the requirement for HEDCs.

Structural Chemistry published new progress about 84406-63-3. 84406-63-3 belongs to triazoles, auxiliary class Triazole,Nitro Compound, name is 4-Nitro-2H-1,2,3-triazole, and the molecular formula is C2H2N4O2, Computed Properties of 84406-63-3.

Referemce:
https://en.wikipedia.org/wiki/1,2,3-Triazole,
Triazoles – an overview | ScienceDirect Topics

Keshavarz, Mohammad Hossein published the artcileA simple approach for predicting impact sensitivity of polynitroheteroarenes, Application of 4-Nitro-2H-1,2,3-triazole, the publication is Journal of Hazardous Materials (2009), 166(2-3), 1115-1119, database is CAplus and MEDLINE.

A method is introduced to predict impact sensitivity of different types of polynitroheteroarenes which can include nitropyridine, nitroimidazole, nitropyrazole, nitrofurazane, nitrooxadiazole, nitro-1,2,4-triazole, nitro-1,2,3-trazole and nitropyrimidine explosives. The model is based on the number of carbons and hydrogens as well as specific structural parameters that can increase or decrease impact sensitivity. This method was applied to 67 polynitroheteroarenes which have different structural parameters. The predicted results are compared with outputs of recent calculated results of complex neural network. The root mean squares (rms) of deviations of different polynitroheteroarenes are 36 and 66 cm for the new and neural network methods, resp. This model also predicts good results for some miscellaneous nitroheterocyclic explosives and several new synthesized polynitroheteroarenes compared to exptl. data.

Journal of Hazardous Materials published new progress about 84406-63-3. 84406-63-3 belongs to triazoles, auxiliary class Triazole,Nitro Compound, name is 4-Nitro-2H-1,2,3-triazole, and the molecular formula is C2H2N4O2, Application of 4-Nitro-2H-1,2,3-triazole.

Referemce:
https://en.wikipedia.org/wiki/1,2,3-Triazole,
Triazoles – an overview | ScienceDirect Topics

Zhu, Shuangfei published the artcileInitial Steps and Thermochemistry of Unimolecular Decomposition of Oxadiazole Energetic Materials: Quantum Chemistry Modeling, Name: 4-Nitro-2H-1,2,3-triazole, the publication is Journal of Physical Chemistry A (2021), 125(36), 7929-7939, database is CAplus and MEDLINE.

In order to resolve the existing discrepancies in the mechanism and key intermediates of oxadiazole thermolysis, the initial decomposition pathways of oxadiazoles have been studied comprehensively using the M062X method for optimization and CBS-QB3 and DLPNO-CCSD(T) methods for energies. The transformation from the furoxan ring to nitro group was suggested as a potential decay channel of furoxan compounds Results of thermochem. calculations showed that the preferred decomposition reaction of oxadiazoles is the ring-opening through the cleavage of the O-C or O-N bond. The introduction of the nitro group has little effect on the preferential path of oxadiazole thermal decomposition, but a great impact on the energy barrier. The lowest energy barrier and bond dissociation energy of NO₂ loss of azoles were comprehensively studied based on the quantum chem. calculations The initial decay steps of 3,4-dinitrofurazanfuroxan and benzotrifuroxan were also studied to give insights into the mechanism of primary stages of thermal decomposition of oxadiazoles.

Journal of Physical Chemistry A published new progress about 84406-63-3. 84406-63-3 belongs to triazoles, auxiliary class Triazole,Nitro Compound, name is 4-Nitro-2H-1,2,3-triazole, and the molecular formula is C7H8FNO2S, Name: 4-Nitro-2H-1,2,3-triazole.

Referemce:
https://en.wikipedia.org/wiki/1,2,3-Triazole,
Triazoles – an overview | ScienceDirect Topics

Shevelev, Svyatoslav A. published the artcileInteraction of NH-azoles with O-fluorosulfonyl-N,N-difluorohydroxylamine, Quality Control of 84406-63-3, the publication is Mendeleev Communications (1993), 14-15, database is CAplus.

O-Fluorosulfonyl-N,N-difluorohydroxylamine reacted with NH-azoles, pyrazoles, imidazoles and benzotriazole, in an alk. medium, affording the corresponding N-fluorosulfonylazoles, e.g., I (R = H, Cl, NO₂), and in certain cases also the products of their further reactions, N,N‘-sulfonylbisazoles, II (R = Cl, NO₂).

Mendeleev Communications published new progress about 84406-63-3. 84406-63-3 belongs to triazoles, auxiliary class Triazole,Nitro Compound, name is 4-Nitro-2H-1,2,3-triazole, and the molecular formula is C17H14F3N3O2S, Quality Control of 84406-63-3.

Referemce:
https://en.wikipedia.org/wiki/1,2,3-Triazole,
Triazoles – an overview | ScienceDirect Topics

Shevelev, S. A. published the artcileInteraction of NH-azoles with O-fluorosulfonyl-N,N-difluorohydroxylamine. Synthesis of N-fluorosulfonylazoles, Formula: C2H2N4O2, the publication is Izvestiya Akademi Nauk, Seriya Khimicheskaya (1992), 2419-30, database is CAplus.

FSO₂ONF₂ (I) reacts with anions of NH-azoles (imidazoles, pyrazoles, 1,2,3-triazoles) yielding the corresponding N-fluorosulfonylazoles from which sulfonylbisazoles are obtained. N-Fluorosulfonylation occurs at nitrogen atom which is farthest from the most electron-accepting substituent. Anions of nonaromatic NH-acids (imides, primary N-nitramines) can undergo N-fluorosulfonylation, however the yield is low (<5%) and the products are significantly less stable than N-fluorosulfonylazoles. N-Fluorosulfonylation occurs as nucleophilic substitution at the sulfur atom of I.

Izvestiya Akademi Nauk, Seriya Khimicheskaya published new progress about 84406-63-3. 84406-63-3 belongs to triazoles, auxiliary class Triazole,Nitro Compound, name is 4-Nitro-2H-1,2,3-triazole, and the molecular formula is C17H14F3N3O2S, Formula: C2H2N4O2.

Referemce:
https://en.wikipedia.org/wiki/1,2,3-Triazole,
Triazoles – an overview | ScienceDirect Topics