Tag: M.W=50-100

Vasiliu, Monica published the artcileComputational Studies of the Properties of Azole·xBH₃ Adducts for Chemical Hydrogen Storage Systems, Application In Synthesis of 63598-71-0, the publication is Journal of Physical Chemistry C (2012), 116(42), 22196-22211, database is CAplus.

The thermodn. properties of the potential hydrogen storage compounds, the borane adducts of pyrrole, pyrazole, imidazole, triazole, and tetrazole, were calculated at the G3MP2 level by using an isodesmic approach including exptl. and accurate (CCSD(T)/CBS) values for the other components of the reaction. The heats of formation, bond dissociation energies, dehydrogenation energies, proton affinities, gas phase acidities, pK_as in aqueous solution, and hydride affinities were calculated The H₃B-N dative bonds to an sp² nitrogen are much stronger than those to an sp³ nitrogen for the 5-member rings. The dehydrogenation energies at the sp³ nitrogen for the azole borane adducts are exothermic and those at the sp² nitrogen borane adducts are closer to thermo-neutral (-7.7 to +9.4 kcal/mol). The gas phase acidity decreases (becomes more acidic) with increasing the number of the nitrogen atoms in the 5-member heterocycle and with increasing the number of coordinated BH₃ mols. to the azole nitrogens. The pK_a values show that the azole borane adducts are strong to very strong acids with the 1,2,5-triboryl-1,2,3,4-tetrazole, predicted to be even stronger than the strongest known acid (CF₃SO₂)₂CH. The hydride affinities of the azole borane adducts show that they are stronger Lewis acids than BH₃.

Journal of Physical Chemistry C 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 C17H29BO2, Application In Synthesis of 63598-71-0.

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

Mazzone, G. published the artcileReactivity of 3-aryl-4-amino-5-mercapto-4H-1,2,4-triazoles: synthesis and biological evaluation of 3,6-diaryl derivatives of 7H-1,2,4-triazolo[3,4-b][1,3,4]thiadiazine, 3-aryl-4-amino-5-carboxymethylthio-4H-1,2,4-triazoles and some 3-aryl-4H-1,2,4-triazoles, Recommanded Product: 4H-1,2,4-Triazole, the publication is Farmaco, Edizione Scientifica (1987), 42(7), 525-39, database is CAplus and MEDLINE.

Thirty-eight compounds belonging to the various title groups were synthesized and were tested for antimicrobial activity in vitro and for various pharmacol. properties in vivo. The carboxymethylthiotriazoles had weak anti-inflammatory activity and a more consistent superoxide-scavenging effect. The triazolothiadiazine and triazole derivatives had moderate antifungal properties. Some structure-activity relations are discussed.

Farmaco, Edizione Scientifica 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, Recommanded Product: 4H-1,2,4-Triazole.

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

Palmer, M. H. published the artcileAssignment of the UV photoelectron spectra of the azoles by ab initio multi-reference configuration interaction calculations, Application of 4H-1,2,4-Triazole, the publication is Chemical Physics (1987), 111(2), 249-61, database is CAplus.

Ab initio multiref. CI calculations were performed on pyrrole, pyrazole, imidazole, each of the triazoles, and tetrazole. The tautomerism of these species is discussed, and the UPS were reinterpreted in the light of the CI data. Many shake-up states were evident ≳14 eV; these can cause difficulties in the positioning of LP_N states by CI methods.

Chemical Physics 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, Application of 4H-1,2,4-Triazole.

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

Dahmani, R. published the artcileInsights on the interaction of Zn^2 + cation with triazoles: Structures, bonding, electronic excitation and applications, Recommanded Product: 4H-1,2,4-Triazole, the publication is Spectrochimica Acta, Part A: Molecular and Biomolecular Spectroscopy (2018), 375-384, database is CAplus and MEDLINE.

At present, we investigate the structures, the stability, the bonding and the spectroscopy of the Zn²⁺-triazole complexes (Zn²⁺-Tz), which are subunits of triazolate based porous materials and Zn-enzymes. This theor. work is performed using ab initio methods and d. functional theory (DFT) where dispersion correction is included. Through these benchmarks, we establish the ability and reliability of M05-2X + D3 and PBE0 + D3 functionals for the correct description of Zn²⁺-Tz bond since these DFTs lead to close agreement with post Hartree-Fock methods. Therefore, M05-2X + D3 and PBE0 + D3 functionals are recommended for the characterization of larger organometallic complexes formed by Zn and N-rich linkers. For Zn²⁺-Tz, we found two stable σ-type complexes: (i) a planar structure where Zn²⁺ links to unprotonated nitrogen and (ii) an out-of-plane cluster where carbon interacts with Zn²⁺. The most stable isomers consist on a coordinated covalent bond between the lone pair of unprotonated nitrogen and the vacant 4s orbital of Zn²⁺. The roles of covalent interactions within these complexes are discussed after vibrational, NBO, NPA charges and orbital analyses. The bonding is dominated by charge transfer from Zn²⁺ to Tz and intramol. charge transfer, which plays a vital role for the catalytic activity of these complexes. These findings are important to understand, at the microscopic level, the structure and the bonding within triazolate based macromol. porous materials and Zn-enzymes.

Spectrochimica Acta, Part A: Molecular and Biomolecular Spectroscopy 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, Recommanded Product: 4H-1,2,4-Triazole.

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

Katritzky, Alan R. published the artcileAromaticity as a quantitative concept. 4. Less familiar five- and six-membered monocyclic heterocycles, Related Products of triazoles, the publication is Journal fuer Praktische Chemie (Leipzig) (1990), 332(6), 885-97, database is CAplus.

An addnl. set of 23 monoheterocycles was subjected to AM1 calculations, and the characteristics thus determined, together with available exptl. data were treated by PC anal. Utilizing characteristic loadings previously determined for other monoheterocycles, scores for the 23 monoheterocycles were deduced. The new scores correlate well with those previously found and with the chem. nature of the heterocycles. The dominant influence on the t₁ is the nature of the heteroatoms present, whereas the dominant influence on t₂ is the number of heteroatoms present. Pyridine-like nitrogen atoms have relatively little effect on classical aromaticity. Five-membered rings are less aromatic than six-membered, the presence of an oxygen atom has a particularly aromaticity-reducing effect, and the effect of sulfur is much less than oxygen and only a little more than nitrogen. The predictive power for the present compounds is limited by the relative paucity of and some problems with the input data but succeeds well for some parameters.

Journal fuer Praktische Chemie (Leipzig) 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, Related Products of triazoles.

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