Tag: M.W=100-150

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

Lu, Meiheng published the artcileThermochemistry and Initial Decomposition Pathways of Triazole Energetic Materials, Recommanded Product: 5-Nitro-1H-1,2,3-triazole, 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 14544-45-7. 14544-45-7 belongs to triazoles, auxiliary class Triazoles, name is 5-Nitro-1H-1,2,3-triazole, and the molecular formula is C2H2N4O2, Recommanded Product: 5-Nitro-1H-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

Lei, Fengbin published the artcileTheoretical research on structures and detonation performance for nitro derivatives of triazole, Quality Control of 14544-45-7, 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 14544-45-7. 14544-45-7 belongs to triazoles, auxiliary class Triazoles, name is 5-Nitro-1H-1,2,3-triazole, and the molecular formula is C2H2N4O2, Quality Control of 14544-45-7.

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

Wu, Qiong published the artcileMolecular design of trinitromethyl-substituted nitrogen-rich heterocycle derivatives with good oxygen balance as high-energy density compounds, Synthetic Route of 14544-45-7, the publication is Structural Chemistry (2013), 24(5), 1725-1736, database is CAplus.

D. functional theory method was used to study the heats of formation (HOFs), electronic structure, energetic properties, and pyrolysis mechanism of a series of trinitromethyl-substituted heterocycle (including triazole, tetrazole, furazan, tetrazine, and fused heterocycles) derivatives It is found that the fused ring, tetrazine and tetrazole are effective structural units for increasing the HOFs of the derivatives The substitution of the combination of nitro and trinitromethyl is very useful for improving their HOFs. The calculated energetic properties indicate that the combination of the nitro and trinitromethyl is very helpful for improving their detonation properties and oxygen balances (OB). Most of the title compounds have a good OB over zero. The OB of six compounds are very high and over 22. An anal. of the bond dissociation energies for several relatively weak bonds suggests that the N-O bond in the ring is a trigger bond for BIII-1, CI-3, and CI-4, and the ring-NO₂ and (NO₂)₂C-NO₂ bond cleavage is likely to happen in thermal decomposition for the remaining compounds Considering the detonation performance and thermal stability, seven compounds could be regarded as potential candidates for high-energy compounds Four compounds may be used as the novel high-energy oxidizers.

Structural Chemistry published new progress about 14544-45-7. 14544-45-7 belongs to triazoles, auxiliary class Triazoles, name is 5-Nitro-1H-1,2,3-triazole, and the molecular formula is C18H26ClN3O, Synthetic Route of 14544-45-7.

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

Wu, Jin-Ting published the artcileNitrogen-Rich Amino-triazolium Salts Based on Binary 4,5-Dicyano-1,2,3-triazolate (C₄N₅^–) Anion, Synthetic Route of 53817-16-6, the publication is Zeitschrift fuer Anorganische und Allgemeine Chemie (2016), 642(5), 409-413, database is CAplus.

A series of amino-triazolium salts based on 4,5-dicyano-1,2,3-triazolate (C₄N₅^–) anion were synthesized for first time by means of facile deprotonation reactions. The ionic compounds were characterized by single-crystal X-ray diffraction, vibrational spectroscopy, and elemental anal. The thermal stability of the salts was assessed by differential scanning calorimetry, which showed good thermal stabilities up to above 180 °C. The heats of formation of these salts were computed using the methods of isodesmic reactions. In addition, the sensitivities of the studied salts toward impact and friction were determined, and all salts were found to be neither impact (> 40 J) nor friction sensitive (> 360 N).

Zeitschrift fuer Anorganische und Allgemeine Chemie published new progress about 53817-16-6. 53817-16-6 belongs to triazoles, auxiliary class Triazoles, name is 1H-1,2,3-Triazole-4,5-dicarbonitrile, and the molecular formula is C17H14F3N3O2S, Synthetic Route of 53817-16-6.

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

Ma, Chunlin published the artcileSyntheses, characterizations and crystal structures of new triorgano-tin or -germanium complexes with 1H-5-mercapto-1,2,3-triazolato, Category: triazoles, the publication is Polyhedron (2004), 23(11), 1981-1986, database is CAplus.

Triorganotin and triorganogermanium(IV) complexes with 1H-5-mercapto-1,2,3-triazolato, R₃MSC₂H₂N₃ [M = Sn, R = CH₃, (1); C₂H₅, (2); Bu, (3); C₆H₅, (4); M = Ge, R = CH₃, (5); C₂H₅, (6); Bu, (7); C₆H₅, (8)], were synthesized. All the complexes 1–8 were characterized by elemental, IR and ¹H NMR analyses. Among them complexes 4 and 8 also were characterized by x-ray crystallog. diffraction analyses, which revealed that the Sn and Ge atom environments are distorted tetrahedral coordination polyhedrons, coordinated to three Ph groups and to one S atom of the ligand. The packing of complexes 4 and 8 is stabilized into a 1-dimensional infinite chain by intermol. N-H···N H bonds.

Polyhedron published new progress about 59032-27-8. 59032-27-8 belongs to triazoles, auxiliary class Triazoles, name is Sodium 1,2,3-triazole-5-thiolate, and the molecular formula is C2H2N3NaS, Category: triazoles.

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

Liu, Yi published the artcileRapid visual identification of nitroaromatics compounds by aggregation-induced enhanced emission fluorescent assays with a Cd(II)-H₃BTT complex, Recommanded Product: 1H-1,2,3-Triazole-4,5-dicarbonitrile, the publication is Sensors and Actuators, B: Chemical (2019), 126623, database is CAplus.

A new type of aggregation induced enhance emission (AIEE) active Cd(II) complex based on novel nitrogen-rich polycyclic ligand 4,5-bis(tetrazol-5-yl)-2H-1,2,3-triazole (H₃BTT) and its metal organic gel (MOG) had been synthesized for the first time. The colloid of Cd(II)-H₃BTT complex showed obvious AIEE characteristics in binary solvent system of DMF and ethanol, and displayed high sensitivity and selectivity for PA sensing over other nitroaroms. like DNB, TNB and TNT, where the limit of detection had been found as low as 9.3 × 10^-7 M. Further, visual colorimetric recognition in colloidal state sensor and coated filter paper were all accomplished by spiking PA in tap water and river water. Interestingly, after being ripened, this colloid could be converted into stable MOG with the AIEE performance inherited, which also shown good fluorescence recognition ability and excellent reusability for the visual colorimetric PA detection. And this regenerated colloid from the MOG storage for a period of time kept the same detection ability for PA as fresh colloid. Finally, the recognition mechanism of PA was confirmed as the counterion-displacement assays by FTIR and UV experiments This novel Cd(II)-H₃BTT complex provided a new insight into the design and synthesis of AIEE naked eyes recognized sensor for nitroaroms. with a simple and cheap preparation process, high sensitivity and stable storage.

Sensors and Actuators, B: Chemical published new progress about 53817-16-6. 53817-16-6 belongs to triazoles, auxiliary class Triazoles, name is 1H-1,2,3-Triazole-4,5-dicarbonitrile, and the molecular formula is C4HN5, Recommanded Product: 1H-1,2,3-Triazole-4,5-dicarbonitrile.

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