Tag: M.W=100-150

Verkhozina, O. N. published the artcileSynthesis of Polynuclear Nonfused Azoles, Safety of 5-Nitro-1H-1,2,3-triazole, the publication is Russian Journal of Organic Chemistry (Translation of Zhurnal Organicheskoi Khimii) (2003), 39(12), 1792-1796, database is CAplus.

Polynuclear blocks consisting of nonfused heterocycles of the azole series, connected through methylene bridges, were synthesized by successive addition of azole units via cycloaddition of organic azides to the triple bond of N-(2-propynyl)azoles, as well as via reaction of azide ion at the cyano group of cyanomethylazoles. Initial N-(2-propynyl)azoles were prepared by reaction of 2-propynyl bromide with 1,2,3-triazoles, benzotriazole, and tetrazoles; cyanomethylazoles were obtained by alkylation of azoles with chloroacetonitrile. An analogous scheme was used to add heterocyclic units to 2-phenyl-1,2,3-triazole-4-carbonitrile. In this case, the 1st two heterocyclic units are linked through the ring C atom. For example, 5-phenyl-2-(tetrazol-5-ylmethyl)tetrazole was prepared from NaN₃ and (5-phenyl-2-tetrazolyl)acetonitrile, the latter of which was prepared from 5-phenyl-2H-tetrazole and chloroacetonitrile.

Russian Journal of Organic Chemistry (Translation of Zhurnal Organicheskoi Khimii) 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 C24H29N5O3, Safety of 5-Nitro-1H-1,2,3-triazole.

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

Grishkevich-Trokhimovskii, E. published the artcileThe action of nitrous acid on the nitrile of aminomalonic acid. II. Structure of dicyanotriazole, Synthetic Route of 53817-16-6, the publication is J. Russ. Phys.-Chem. Soc. (1924), 551-3, database is CAplus.

The white modification of II (above) obtained by sublimation near the m. p., remains white when recrystallized from Et₂O, turning yellow when crystallized from H₂O. Attempts to disclose a difference in structure by preparing derivatives of either modification were frustrated. With CH₂N₂ at 0° both were converted to the same methyldicyanotriazole, any mol. rearrangement being excluded at so low a temperature Saponification of II with 10% aqueous NaOH at 70° produces monocyanotriazolecarboxylic acid, m. 215-6° (decomposition); Ag salt, white cheese-like precipitate At a higher concentration and temperature II is converted to monoaminotriazolecarboxylic acid. C₄N₅Me saponified with strong H₂SO₄ gave acid (IV), m. 202.5-3.5°, from whose Ag salt with Mel was obtained the Me ester (V), m. 66-7°. Me ester (VI) of triazoledicarboxylic acid, prepared by this method, m. 83.5-84°; a mixture of V and VI m. 55-60°. Conclusion: the Me group of IV is attached to N, therefore, also in C₄N₅Me. The investigation is being continued.

J. Russ. Phys.-Chem. Soc. 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, Synthetic Route of 53817-16-6.

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

Matulis, Vadim E. published the artcileTheoretical study of gas-phase formation enthalpies and isomerism for 4(5)-nitro-1,2,3-triazole and its N-alkyl derivatives and experimental determination of formation enthalpy for 2-methyl-4-nitro-1,2,3-triazole, SDS of cas: 14544-45-7, the publication is Journal of Molecular Structure: THEOCHEM (2008), 854(1-3), 18-25, database is CAplus.

The formation enthalpies of tautomeric forms of 1,2,3-triazole, 4(5)-nitro-1,2,3-triazole and isomeric N-alkyl-4(5)-nitro-1,2,3-triazoles (alkyl = Me, Et, iso-Pr and tert-butyl) have been calculated with the d. functional theory B3LYP method by means of designed isolobal, isodesmic and isomerization reactions. The exptl. ideal-gas formation enthalpy of 2-methyl-4-nitro-1,2,3-triazole has been determined based on the formation enthalpy in the crystalline state and the sublimation enthalpy. The exptl. value of formation enthalpy (228.7 ± 3.5 kJ mol^-1) is in good agreement with the one obtained from reaction enthalpy calculations (233.5 kJ mol^-1). The relative Gibbs energies for tautomeric forms of 1,2,3-triazole and 4(5)-nitro-1,2,3-triazole and isomeric N-alkyl-4(5)-nitro-1,2,3-triazoles in aqueous solution have also been calculated using the Conductor polarized continuum model (CPCM). The results of the calculations have been discussed concerning the relative stability of the titled compounds

Journal of Molecular Structure: THEOCHEM 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, SDS of cas: 14544-45-7.

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

Johansson, Patrik published the artcileNew lithium salts on the computer: fiction or fact?, Application of 1H-1,2,3-Triazole-4,5-dicarbonitrile, the publication is Electrochimica Acta (2001), 46(10-11), 1545-1552, database is CAplus.

Ab initio quantum mech. calculations were developed to be used in evaluation of new lithium salts for use in salt/polymer electrolyte systems. To validate this approach, traditional polymer electrolyte salts like LiBF₄, LiClO₄, Li[(CF₃SO₂)₂N] (LiTFSI), etc. were subjected to the evaluation. The results were then used as a reference system and compared to exptl. studies using vibrational spectroscopy to elucidate the effect of the anion on the local lithium ion-oxygen coordination strength. The successes and failures of some non-conventional lithium salts were studied and explained with the method. Several salt-polymer systems were thus designed and evaluated by the method; the evaluation suggests that these systems are suitable alternatives for neat salt/polymer systems. The a priori calculated effects on different substitutions for a given basic system are illustrated.

Electrochimica Acta 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, Application of 1H-1,2,3-Triazole-4,5-dicarbonitrile.

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

Chen, Dong published the artcileStudy of Six Green Insensitive High Energetic Coordination Polymers Based on Alkali/Alkali-Earth Metals and 4,5-Bis(tetrazol-5-yl)-2 H-1,2,3-triazole, Name: 1H-1,2,3-Triazole-4,5-dicarbonitrile, the publication is Chemistry – An Asian Journal (2017), 12(24), 3141-3149, database is CAplus and MEDLINE.

Constructing insensitive high-performance energetic coordination polymers (ECPs) with alkali/alkali-earth metal ions and a nitrogen-rich organic backbone has been proved to be a feasible strategy in this work. Six diverse dimensional novel ECPs were successfully synthesized from Na^I, Cs^I, Ca^II, Sr^II, Ba^II ions and a nitrogen-rich triheterocyclic 4,5-bis(tetrazol-5-yl)-2 H-1,2,3-triazole (H₃BTT). All compounds show outstanding stability and low sensitivity, the thermal stability of these ECPs are significantly improved as the structural reinforcement increases from 1D to 3D, in which the decomposition temperature of 3D Ba^II based compound is as high as 397°. Long-term storage experiments show that two of the compounds are stable enough at high temperature Moreover, the six compounds hold considerable detonation performances, in which Ca^II based compound possesses the detonation velocity of 9.12 km s^-1, along with the detonation pressure of 34.51 GPa, exceeding those of most energetic coordination polymers. Burn tests further certify that the six compounds can be versatile pyrotechnics.

Chemistry – An Asian Journal 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, Name: 1H-1,2,3-Triazole-4,5-dicarbonitrile.

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

Armand, Michel published the artcileNovel weakly coordinating heterocyclic anions for use in lithium batteries, COA of Formula: C4HN5, the publication is Journal of Power Sources (2008), 178(2), 821-825, database is CAplus.

Ab initio calculations have been performed for a new family of lithium salts based on heterocyclic anions: [CF₃SON₄C_2n]^– (0≤n≤4). In total, 10 different anions and their 1:1 ion pairs with lithium ions have been studied. The lithium ion affinity globally decreases with the degree of CN-substitution to the ring. Bidentate lithium ion coordination to the sulfonyl oxygen atom and one addnl. atom or to two adjacent ring nitrogen atoms is strongly preferred when structurally possible. The extremely low lithium ion affinities of the anions together with an appreciable stability towards oxidation make these salts possible candidates for future lithium battery electrolytes.

Journal of Power Sources 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, COA of Formula: C4HN5.

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

Herriot, Cristelle published the artcileDiffusion Coefficients from ¹³C PGSE NMR Measurements-Fluorine-Free Ionic Liquids with the DCTA^– Anion, Recommanded Product: 1H-1,2,3-Triazole-4,5-dicarbonitrile, the publication is Journal of Physical Chemistry Letters (2012), 3(3), 441-444, database is CAplus and MEDLINE.

Pulsed-field gradient spin-echo (PGSE) NMR is a widely used method for the determination of mol. and ionic self-diffusion coefficients The anal. has thus far been limited largely to ¹H, ⁷Li, ¹⁹F, and ³¹P nuclei. This limitation handicaps the anal. of materials without these nuclei or for which these nuclei are insufficient for complete characterization. This is demonstrated with a class of ionic liquids (or ILs) based on the nonfluorinated anion 4,5-dicarbonitrile-1,2,3-triazole (DCTA^–). ¹³C-PGSE NMR can be used to both verify the diffusion coefficients obtained from other nuclei, as well as characterize materials that lack commonly scrutinized nuclei – all without the need for specialized NMR methods.

Journal of Physical Chemistry Letters 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

Politzer, Peter published the artcileDensity functional analysis of a decomposition of 4-nitro-1,2,3-triazole through the evolution of N₂, Application In Synthesis of 84406-63-3, the publication is International Journal of Quantum Chemistry (1997), 61(3), 389-392, database is CAplus.

A d.-functional computational study shows that 4-nitro-1,2,3-triazole, which is highly impact sensitive, can decompose via ring opening and subsequent N₂ evolution, with the net release of 12 kcal/mol. An input of 53 kcal/mol is required to initiate the process.

International Journal of Quantum 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, Application In Synthesis of 84406-63-3.

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

Glorian, Julien published the artcileHeat of Formation of Triazole-Based Salts: Prediction and Experimental Validation, Related Products of triazoles, the publication is Propellants, Explosives, Pyrotechnics (2021), 46(1), 124-133, database is CAplus.

This work contributes to the growing interest in predictions linked with energetic salts. A reliable method to accurately compute the heat of formation of triazole-based salts was investigated. Calculations were based on Born-Haber energy cycles: gas-phase enthalpy of ions and lattice enthalpy were calculated sep. Ten triazole-based salts were synthesized and fully characterized. Their heat of combustion was measured by bomb calorimeter. Gas-phase heat of formation of cations and anions were computed at four different levels of theory: B3LYP 6-31G(d,p), CBS-4M, CBS-QB3, and G4. Ionic volumes were calculated at the B3LYP 6-31G(d,p) level with and without corrections. Lattice enthalpy estimations, based on calculated ionic volumes, were performed with the help of Jenkins and Gutowski methods. Combinations of the obtained results (gas-phase enthalpy of ions and lattice enthalpy) were used in the Born-Haber approach to predict solid phase enthalpy of formation of studied energetic salts. Direct comparison with exptl. measurements enabled the identification of the most reliable path for energetic salt standard enthalpy of formation prediction.

Propellants, Explosives, Pyrotechnics 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, Related Products of triazoles.

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

Glorian, Julien published the artcileHeat of Formation of Triazole-Based Salts: Prediction and Experimental Validation, Product Details of C2H2N4O2, the publication is Propellants, Explosives, Pyrotechnics (2021), 46(1), 124-133, database is CAplus.

This work contributes to the growing interest in predictions linked with energetic salts. A reliable method to accurately compute the heat of formation of triazole-based salts was investigated. Calculations were based on Born-Haber energy cycles: gas-phase enthalpy of ions and lattice enthalpy were calculated sep. Ten triazole-based salts were synthesized and fully characterized. Their heat of combustion was measured by bomb calorimeter. Gas-phase heat of formation of cations and anions were computed at four different levels of theory: B3LYP 6-31G(d,p), CBS-4M, CBS-QB3, and G4. Ionic volumes were calculated at the B3LYP 6-31G(d,p) level with and without corrections. Lattice enthalpy estimations, based on calculated ionic volumes, were performed with the help of Jenkins and Gutowski methods. Combinations of the obtained results (gas-phase enthalpy of ions and lattice enthalpy) were used in the Born-Haber approach to predict solid phase enthalpy of formation of studied energetic salts. Direct comparison with exptl. measurements enabled the identification of the most reliable path for energetic salt standard enthalpy of formation prediction.

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, Product Details of C2H2N4O2.

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