Category: Triazoles

Fang, Chung-Hong published the artcileIridium(I) pyridyl azolate complexes with saturated red metal-to-ligand charge transfer phosphorescence; fundamental and potential applications in organic light-emitting diodes, Recommanded Product: 2-[5-(Trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine, the publication is Chemistry – A European Journal (2007), 13(9), 2686-2694, database is CAplus and MEDLINE.

Preparation of neutral metal complexes [(cod)Ir(fppz)] (fppz = 3-trifluoromethyl-5-(2-pyrdiyl)pyrazole, 1), [(cod)Ir(bppz)] (bppz = 3-tert-butyl-5-(2-pyridyl)pyrazole, 2), [(cod)Ir(fptz)] (fptz = 3-trifluoromethyl-5-(2-pyridyl)triazolate, 3) and [(cod)Ir(bptz)] (bptz = 3-tert-butyl-5-(2-pyridyl)triazolate, 4), bearing one cod ligand and a pyridyl azolate chelate are reported. A single-crystal x-ray diffraction study of 3 reveals the expected distorted square-planar geometry. The lowest absorption band consists of Ir^I atom increased triplet d_π → π^* transitions (³MLCT), the assignment of which is firmly supported by the theor. approaches. Complexes 1–4 exhibit weak phosphorescence in degassed solution at room temperature, whereas much more intense, solid-state phosphorescence appears in the range 622-649 nm. The pure MLCT emission was used as a prototypical model to address its remarkable spectral differences from the Ir^III isoquinoline pyrrolide complex (5), which has mainly ³ππ phosphorescence. Complex 3 was used as a dopant to fabricate red-emitting phosphorescent organic light-emitting diodes (OLEDs). For the 7% doped device, a maximum brightness of 3010 cd m^-2 was achieved at an applied voltage of 15 V and with CIE coordinates of (0.56, 0.33), demonstrating for the 1st time the potential of neutral Ir^I complexes in OLED applications.

Chemistry – A European Journal published new progress about 219508-27-7. 219508-27-7 belongs to triazoles, auxiliary class Trifluoromethylated Building Blocks, name is 2-[5-(Trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine, and the molecular formula is C8H5F3N4, Recommanded Product: 2-[5-(Trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine.

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

Sheng, Chunquan published the artcileOptimization of the synthesis of the key intermediate of fluconazole by the orthogonal experimental design, COA of Formula: C12H13F2N3O4S, the publication is Zhongguo Yaowu Huaxue Zazhi (2002), 12(6), 344-346, database is CAplus.

Optimization of the preparation of 1-[2-(2,4-difluorophenyl)-2,3-epoxypropyl]-1H-1,2,4-triazole methanesulfonate, an intermediate in fluconazole synthesis, by reacting 2′,4′-difluoro-2-(1H-1,2,4-triazol-1-yl)acetophenone with trimethylsulfoxonium iodide was carried out using orthogonal exptl. design. The yield reached 62.34%.

Zhongguo Yaowu Huaxue Zazhi published new progress about 86386-77-8. 86386-77-8 belongs to triazoles, auxiliary class Epoxides,Triazole,Fluoride,Salt,Sulfonic acid,Benzene, name is 1-((2-(2,4-Difluorophenyl)oxiran-2-yl)methyl)-1H-1,2,4-triazole methanesulfonate, and the molecular formula is C10H15ClO3S, COA of Formula: C12H13F2N3O4S.

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

Chang, Chiung-Fang published the artcileHighly efficient blue-emitting iridium(III) carbene complexes and phosphorescent OLEDs, Synthetic Route of 219508-27-7, the publication is Angewandte Chemie, International Edition (2008), 47(24), 4542-4545, database is CAplus and MEDLINE.

Bright & blue: A strategy for reducing metal-chelate internal strain enables the preparation of blue emitting iridium(III) carbene complexes. The phosphorescent OLED fabricated from one of these complexes shows remarkable CIE coordinates of (0.16, 0.13) and peak efficiencies of 6.0% photons per electron, 6.3 cdA^-1, and 4.0 Im W^-1.

Angewandte Chemie, International Edition published new progress about 219508-27-7. 219508-27-7 belongs to triazoles, auxiliary class Trifluoromethylated Building Blocks, name is 2-[5-(Trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine, and the molecular formula is C8H5F3N4, Synthetic Route of 219508-27-7.

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

Yeh, Yu-Shan published the artcileA new family of homoleptic Ir(III) complexes: Tris-pyridyl azolate derivatives with dual phosphorescence, Application of 2-[5-(Trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine, the publication is ChemPhysChem (2006), 7(11), 2294-2297, database is CAplus and MEDLINE.

The synthesis and characterization of a new family of homoleptic Ir(III) tris(pyridylazolate) complexes, in anticipation of seeing the symmetry restriction on such systems, i.e., showing efficient blue phosphorescence with better color chromaticity is reported. The synthetic scheme, from the isolated intermediate and x-ray analyses, rendered solely meridional structures. The results leads to propose an unusual intra-ligand charge transfer to ligand-to-ligand charge transfer conversion, i.e., an electron transfer like process (vide infra), for which the LLCT lowers the luminous efficiency and results in an unwanted bathochromatic shift.

ChemPhysChem published new progress about 219508-27-7. 219508-27-7 belongs to triazoles, auxiliary class Trifluoromethylated Building Blocks, name is 2-[5-(Trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine, and the molecular formula is C42H63O3P, Application of 2-[5-(Trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine.

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

Liao, Jia-Ling published the artcileOs(II) Phosphors with Near-Infrared Emission Induced by Ligand-to-Ligand Charge Transfer Transition, Product Details of C8H5F3N4, the publication is Inorganic Chemistry (2014), 53(17), 9366-9374, database is CAplus and MEDLINE.

Heating of Os₃(CO)₁₂ with 6 equiv of 2-(3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl) pyridine (fptzH) in refluxing diethylene glycol monomethyl ether, followed by sequential treatment with stoichiometric Me₃NO and addition of PPhMe₂, afforded two isomeric mixtures of red-emitting [Os(fptz)₂(PPhMe₂)₂] (1T and 1C), for which the notations T and C stand for the trans and cis-oriented fptz chelates, resp. Alternatively, preparation of Os(II) complex using a 1:1 mixture of 5,5′-di(trifluoromethyl)-3,3′-di-1,2,4-triazole (dttzH₂) and 2,2′-bipyridine (bpy), instead of fptzH, gave isolation of a mononuclear Os(II) complex [Os(bpy)(dttz)(CO)₂] (2) in moderate yield. Replacement of CO with PPhMe₂ on 2 afforded near-IR (NIR)-emitting Os(II) complex [Os(bpy)(dttz)(PPhMe₂)₂] (3). The single-crystal x-ray structural analyses were executed on 1C, 2, and 3 to reveal the structural influence imposed by the various chelates. The photophys. and electrochem. properties were measured and discussed using the results of d. functional theory (DFT) and time-dependent DFT calculations Complex 3 is selected as the dopant to probe its electroluminescent properties by fabrication of the NIR emitting organic light-emitting diodes.

Inorganic Chemistry published new progress about 219508-27-7. 219508-27-7 belongs to triazoles, auxiliary class Trifluoromethylated Building Blocks, name is 2-[5-(Trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine, and the molecular formula is C8H5F3N4, Product Details of C8H5F3N4.

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

Jug, Karl published the artcileElectronic and Vibrational Polarizabilities and Hyperpolarizabilities of Azoles: A Comparative Study of the Structure-Polarization Relationship, Synthetic Route of 63598-71-0, the publication is Journal of Physical Chemistry A (2003), 107(20), 4172-4183, database is CAplus.

D. functional theory (DFT) is used to study the static electronic dipole moments, polarizabilities, polarizability anisotropies, and first- and second-order hyperpolarizabilities of azoles. These properties are obtained with a finite field approach implemented in the DFT program ALLCHEM. The calculations were of all-electron type using a local exchange correlation functional. To investigate the dependence of polarizabilities and first- and second-order hyperpolarizabilities on the geometries, all structures were optimized with ALLCHEM and MSINDO. The influence of the substituted atoms on the properties is discussed. The vibrational contributions to the above properties of the considered compounds have also been computed using SCF theory and analytic property derivatives Several methods (basis sets and approaches to determine the electron correlation contribution) have been employed to confirm the adequacy of the method, which was used. The electronic and vibrational properties are connected with various aspects of the electronic and vibrational structure and they are rationalized by simple concepts (resonance structures) and properties (fragments, derivatives). The present results are in satisfactory agreement with the available exptl. data.

Journal of Physical Chemistry A published new progress about 63598-71-0. 63598-71-0 belongs to triazoles, auxiliary class Triazole, name is 4H-1,2,4-Triazole, and the molecular formula is C2H3N3, Synthetic Route of 63598-71-0.

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

Song, Yi-Hwa published the artcilePhosphorescent iridium(III) complexes with nonconjugated cyclometalated ligands, Category: triazoles, the publication is Chemistry – A European Journal (2008), 14(18), 5423-5434, database is CAplus and MEDLINE.

Blue phosphorescent Ir(III) complexes 1–4 with nonconjugated N-benzylpyrazole ligands were synthesized and their structural, electrochem., and photophys. properties were studied. Complexes 1–4 exhibit phosphorescence with yields of 5-45% in degassed CH₂Cl₂. Of the compounds, 1 showed emission that was nearly true blue at 460 nm with a lack of vibronic progression. These photophys. data clearly demonstrate that the methylene spacer of the cyclometalated N-benzylpyrazole chelate effectively interrupts the π conjugation upon reacting with a 3rd LX chelating chromophore. This gives a feasible synthesis for the blue phosphorescent complexes with a sufficiently large energy gap. In another approach, these complexes were studied for their suitability for the host material in phosphorescent OLEDs. The device was synthesized by using 1 as the host for the green-emitting [Ir-(ppy)₃] dopant, which exhibits an external quantum conversion efficiency (EQE) of up to 11.4% photons per electron (and 36.6 cdA^-1), with 1931 Commission Internationale de L’Eclairage (CIE) coordinates of (0.30, 0.59), a peak power efficiency of 21.7 lm W^-1, and a maximum brightness of 32000 cdm^-2 at 14.5 V. At the practical brightness of 100 cdm^-2, the efficiency remains >11% and 18 lm W^-1, demonstrating its great potential as the host material for phosphorescent organic light-emitting diodes.

Chemistry – A European Journal published new progress about 219508-27-7. 219508-27-7 belongs to triazoles, auxiliary class Trifluoromethylated Building Blocks, name is 2-[5-(Trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine, and the molecular formula is C9H17NO, Category: triazoles.

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

Chang, Yu-Fan published the artcileInterface and thickness tuning for blade coated small-molecule organic light-emitting diodes with high power efficiency, HPLC of Formula: 219508-27-7, the publication is Journal of Applied Physics (Melville, NY, United States) (2013), 114(12), 123101/1-123101/15, database is CAplus.

We developed a general method based on fluorescence microscopy to characterize the interface dissolution in multi-layer organic light-emitting diodes (OLEDs) by blade coating. A sharp bi-layer edge was created before blade coating, with the bottom layer being insoluble and top layer soluble After blade coating, fluorescence images showed that the edge of the top layer shifted when the layer dissolved completely, whereas the bottom layer’s edge remained in place as a positioning mark. The dissolution depth was determined to be 15-20 nm when the emissive-layer host of 2,6-bis (3-(9H-carbazol-9-yl)phenyl) pyridine (26DCzPPy) was coated on the hole-transport layer of N,N’-bis(naphthalen-1-yl)-N,N’-bis(phenyl)-benzidine(NPB), which was consistent with a sudden drop in efficiency of orange OLEDs with layer thickness below 20 nm. Thus, the layer thickness of OLEDs was optimized to stay more than 20 nm for blade coating. For a two-color white OLED with the structure TCTA/26DCzPPy:PO-01-TB:FIrpic/TPBI, efficiency was 24 cd/A and 8.5 lm/W at 1000 cd/m². For a three-color white OLED with Os(fptz)₂(dhpm) added as the emitter, the efficiency was 12.3 cd/A and 3.7 lm/W at 1000 cd/m². For a green device with the structure TCTA/26DCzPPy:Ir(mppy)₃/TPBI, the efficiency was 41.9 cd/A and 23.4 lm/W at 1000 cd/m². (c) 2013 American Institute of Physics.

Journal of Applied Physics (Melville, NY, United States) published new progress about 219508-27-7. 219508-27-7 belongs to triazoles, auxiliary class Trifluoromethylated Building Blocks, name is 2-[5-(Trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine, and the molecular formula is C8H5F3N4, HPLC of Formula: 219508-27-7.

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

Rashid, Al Mamunur Md. published the artcileHeat of formation predictions of various nitro-substituted azoles by G4MP2-SFM scheme, Application of 5-Nitro-1H-1,2,3-triazole, the publication is Theoretical Chemistry Accounts (2015), 134(11), 1-11, database is CAplus.

Heats of formation (ΔH_f) of various nitro-substituted azoles were predicted by Gaussian-4 MP2 combining with systematic fragmentation method (SFM), G4MP2-SFM. The overall mean absolute deviations and root-mean-square deviations of the particular opt-G4SFM(1,2) scheme are 2.0 and 2.6 kcal/mol, resp., on the predictions of 48 mols. Overall, each addnl. nitrogen in the azole ring increases ΔH_f by 10-30 kcal/mol. While the effect of the NO₂ substitution to carbon (NO₂(C)) is minor, that to nitrogen (NO₂(N)) increases ΔH_f by 15-32 kcal/mol. In addition, we found that second-neighbor contribution is also significant for nonbonding interactions between NO₂ groups, which increase ΔH_f by 3-4 kcal/mol.

Theoretical Chemistry Accounts 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, Application of 5-Nitro-1H-1,2,3-triazole.

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

Rashid, Al Mamunur Md. published the artcileHeat of formation prediction by G4MP2-SFM schemes: An application to various nitroazole derivatives, Safety of 4-Nitro-2H-1,2,3-triazole, the publication is Computational & Theoretical Chemistry (2018), 148-159, database is CAplus.

Our G4MP2-SFM parameterization schemes have been applied to the various azole derivatives including imidazole, triazole, tetrazole, imidazolidine, [1,2,4]triazolo[4,3-a][1,3,5]triazine, tetrazine and pyrimidine, in order to establish a set of parameters for the reliable and fast heat of formation (ΔH^o_f) predictions. It is shown that a parameterization on such complex systems is possible, yielding an overall mean absolute deviation (MAD) and root mean square deviation (RMSD) to be 3.5kcal/mol and 4.3kcal/mol, resp. compared to full G4MP2. During the development of the parameters, we have found that nonbonded interactions are very important to predict the ΔH^o_f of high energy materials (HEMs). While both mol. weight and the number of NO₂ substituents rarely affect the ΔH^o_f magnitude, the geometric configurations and the number of heteroatoms in the azole ring significantly change it.

Computational & Theoretical 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, Safety of 4-Nitro-2H-1,2,3-triazole.

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