Category: 63598-71-0

Fos, Empar published the artcileMNDO semiempirical and 4-31G ab initio SCF-MO calculations of heteroaromatic compounds, HPLC of Formula: 63598-71-0, the publication is Journal of Organic Chemistry (1985), 50(24), 4894-9, database is CAplus.

The performance of the MNDO method, in terms of the energies of azines and azoles, is evaluated critically after comparing its results with some ab initio calculations at the 4-31G level and with available exptl. data. The lone-pair electronic repulsions between the neighboring pyridine-like N atoms are underestimated systematically by MNDO. Nevertheless, when corrections are introduced, even the relative stabilities of quite complex heterocyclic systems (tetrazolotriazine and -benzotriazine tautomers) are predicted with reasonable accuracy.

Journal of Organic Chemistry 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, HPLC of Formula: 63598-71-0.

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

Fos, Empar published the artcileMNDO semiempirical and 4-31G ab initio SCF-MO calculations of heteroaromatic compounds, HPLC of Formula: 63598-71-0, the publication is Journal of Organic Chemistry (1985), 50(24), 4894-9, database is CAplus.

The performance of the MNDO method, in terms of the energies of azines and azoles, is evaluated critically after comparing its results with some ab initio calculations at the 4-31G level and with available exptl. data. The lone-pair electronic repulsions between the neighboring pyridine-like N atoms are underestimated systematically by MNDO. Nevertheless, when corrections are introduced, even the relative stabilities of quite complex heterocyclic systems (tetrazolotriazine and -benzotriazine tautomers) are predicted with reasonable accuracy.

Journal of Organic Chemistry 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, HPLC of Formula: 63598-71-0.

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

Boulmene, Reda published the artcileMicroscopic investigations of site and functional selectivity of triazole for CO₂ capture and catalytic applications, Product Details of C2H3N3, the publication is Physical Chemistry Chemical Physics (2016), 18(43), 29709-29720, database is CAplus and MEDLINE.

Ab initio and DFT studies on CO₂ interacting with different tautomers and isomers of triazole (TZ) are carried out to understand the adsorption mechanism and their mutual preferential sites. The authors used post Hartree-Fock methods (MP2, CCSD(T), and CCSD(T)-F12) and various DFTs (PBE, PBE0, M05-2X, and M11) with and without considering the dispersion correction for comparison. The authors determined hence the equilibrium structures, vibrational frequencies and binding energies of TZ-CO₂ clusters and mapped their potential energy surfaces along the intermonomer coordinates. The most stable TZ-CO₂ clusters, some of them are already known, are not relevant for CO₂ capture in porous materials. The bonding between TZ and CO₂ is due to various kinds of noncovalent interactions such as π-stacking, acid-base pair electron donor-electron acceptor (EDA) interactions along with N-H···O and C-H···O H-bonds with CO₂. Anal. reveals the existence of site selectivity effects when CO₂ binds to TZ. These effects are related to the magnitude of the interaction potentials, in the order EDA (+N-H···O) > EDA (+C-H···O) > C^δ+···N=N > π-stacking > σ type N-H···O > C-H···O H-bonds. This is the first report on the importance of competition between EDA, π-stacking and σ-bonds for CO₂ capture and catalytic applications. Findings from this work may be used to give insights into the site specific CO₂ capture ability of porous materials such as metal organic frameworks (MOFs), zeolitic imidazolate frameworks (ZIFs) or functionalized polymers. Finally, IR spectroscopy of CO₂ within the pores is neither a specific nor an efficient marker in probe-mol. experiments

Physical Chemistry 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, Product Details of C2H3N3.

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

Guimon, C. published the artcileApplication of photoelectron spectroscopy to molecular properties. V. A photoelectron study [helium(I), helium(II)] of the tautomeric equilibrium of chloro- and bromo-1,2,4-triazoles, SDS of cas: 63598-71-0, the publication is Tetrahedron (1980), 36(8), 1071-8, database is CAplus.

Quantum mech. calculations (STO-3G) and photoelectron spectral studies showed that the preferred tautomers of the title compounds in the vapor phase are 3-chloro- and 5-bromo-1,2,4-1H-triazole.

Tetrahedron 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, SDS of cas: 63598-71-0.

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

Catalan, J. published the artcileOn the acidity and basicity of azoles: the Taft scheme for electrostatic proximity effects, Synthetic Route of 63598-71-0, the publication is International Journal of Mass Spectrometry and Ion Processes (1998), 175(1,2), 51-59, database is CAplus.

A theor. study of the acid-base behavior of azole systems was carried out using d. functional theory (B3LYP). The results were consistent with exptl. measurements of the systems in the gas phase. A 2-way linear relationship between theor. and exptl. data is established that links the acid and base ranges for the neutral forms. The applicability of the Taft model for electrostatic proximity effects to this type of compounds is shown.

International Journal of Mass Spectrometry and Ion Processes 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

Krygowski, Tadeusz M. published the artcileSigma- and pi-electron structure of aza-azoles, Category: triazoles, the publication is Journal of Molecular Modeling (2011), 17(6), 1427-1433, database is CAplus and MEDLINE.

The reasons behind changes of aromaticity in 10 unsubstituted aza-azoles were analyzed by employing the natural bond orbital (NBO) approach at the MP2/6-311+G(d,p) level of theory. Sum of occupations of p_z orbitals at atoms in the ring correlates well with the magnetism based aromaticity index NICS as well as with the number of nitrogen atoms in the ring. Changes of NICS depend strongly in a linear way on the number of NN bonds. Classification of azoles based on the number of pyridine-type nitrogen atoms vicinal to NH is supported by plotting the relative occupation of π orbitals (π_occ) against the relative occupation of σ orbitals (σ_occ) for all individual atoms in rings.

Journal of Molecular Modeling 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, Category: triazoles.

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

Caruso, Loredana published the artcile“Classical” and “magnetic” aromaticities as new descriptors for heteroaromatics in OSAR. Part 3 [1]. Principal properties for heteroaromatics, Computed Properties of 63598-71-0, the publication is Quantitative Structure-Activity Relationships (1993), 12(2), 146-51, database is CAplus.

A set of 24 monocyclic and benzo-fused heteroaromatics were multivariately characterized by five exptl. aromaticity descriptors: one geometric, two energetic and two magnetic aromaticity scales. Two principal properties (PP), designated as “classical” and “magnetic” resp., were calculated from the 5 × 24 data set, by a two principal components (PC) model explaining 79.5% of variance. The first PP was shown to be related to I’_x aromaticity scale, available for a wider set of heteroaromatics The above PPs, together with other descriptors accounting for the position of attachment of the ring, may be used in developing strategies for selecting heteroaromatic moieties in exptl. design aimed at the optimization of structures for pharmaceutical or toxicol. testing.

Quantitative Structure-Activity Relationships 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, Computed Properties of 63598-71-0.

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

Alcami, M. published the artcileEnhanced aluminum(1+) binding energies of some azoles: a theoretical study of azole-X⁺ (X = Na, K, Al) complexes, Computed Properties of 63598-71-0, the publication is Journal of Physical Chemistry (1992), 96(7), 3022-9, database is CAplus.

Hartree-Fock calculations with the 3-21G^* and 6-31G^* basis have been performed to investigate the structure and energetics of Na⁺-, K⁺-, and Al⁺-azole complexes. Structures have been fully optimized at the 3-21G^* level. The structures of azole-Al⁺ complexes resemble closely those of the corresponding protonated species while those of Na⁺ and K⁺ complexes are similar to those found upon Li⁺ association Nevertheless, for Na⁺– and K⁺-bridged structures, when the azolic systems presents two neighbor nitrogens having lone pair electrons, are particularly stable with respect to Li⁺-bridged systems. This implies that Li⁺ vs Na⁺ (or K⁺) binding energies follow two different linear correlations. For these cases where Na⁺ and K⁺ are single coordinated a good linear correlation between their binding energies and the proton affinities is found. A similar behavior is observed when Al⁺ binding energies are considered. The former correlation obeys a quite simple electrostatic model, which is not fulfilled by Al⁺ association energies. Our topol. anal. of the complexes charge d. shows that the Al⁺-azole interaction has a nonnegligible covalent character, which involves the low-lying empty p orbitals of Al⁺. These interactions are responsible for the enhanced stability of some Al⁺ complexes, as for instance, Al⁺-imidazole, which presents a stability very close to that of the Li⁺-imidazole system.

Journal of Physical Chemistry 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, Computed Properties of 63598-71-0.

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

Yanez, Manuel published the artcileCan Conventional Bases and Unsaturated Hydrocarbons Be Converted into Gas-Phase Superacids That Are Stronger than Most of the Known Oxyacids? The Role of Beryllium Bonds, Formula: C2H3N3, the publication is Chemistry – A European Journal (2013), 19(35), 11637-11643, database is CAplus and MEDLINE.

The association of BeX₂ (X: H, F, Cl) derivatives with azoles leads to a dramatic increase of their intrinsic acidity. Hence, whereas 1H-tetrazole can be considered as a typical N base in the gas phase, the complex 1H-tetrazole-BeCl₂ is predicted to be, through the use of high-level G4 ab initio calculations, a nitrogen acid stronger than perchloric acid. This acidity enhancement is due to a more favorable stabilization of the deprotonated species after the beryllium bond is formed, because the deprotonated anion is a much better electron donor than the neutral species. Consequently, this is a general phenomenon that should be observed for any Lewis base, including those in which the basic site is a hydroxy group, an amino group, a carbonyl group, an aromatic N atom, a second-row atom, or the π system of unsaturated hydrocarbons. The consequence is that typical bases like aniline or formamide lead to BeX₂ complexes that are stronger acids than phosphoric or chloric acids. Similarly, water, methanol, and SH₂ become stronger acids than sulfuric acid, pyridine becomes a C acid almost as strong as acetic acid, and unsaturated hydrocarbons such as ethylene and acetylene become acids as strong as nitric and sulfuric acids, resp.

Chemistry – A European Journal 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 C12H10FeO4, Formula: C2H3N3.

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

Alcami, M. published the artcileA molecular orbital study of azole-lithium(1+) complexes, HPLC of Formula: 63598-71-0, the publication is Journal of Physical Chemistry (1989), 93(10), 3929-36, database is CAplus.

Hartree-Fock calculations with the 6-31G^* basis have been performed to investigate the structure and Li⁺ binding energies of the complexes between Li⁺ and a series of azoles. Structures have been fully optimized at the 3-21G level. A topol. anal. of the Laplacian of the electronic charge d. reveals that the nature of Li⁺-azole complexes is markedly different from that of protonated azoles. In the former, stabilization arises mainly from electrostatic interactions while in the latter a new covalent bond between the basic nitrogen and the incoming proton is actually formed. Basis set superposition error is quite significant, especially for Li⁺-bridging complexes. For those cases where Li⁺ is single coordinated a good linear correlation between Li⁺ binding energies and proton affinities is found, the former being 4 times smaller than the latter. A similar correlation is obtained for the corresponding relative values, although in this case the attenuation factor is only 1.8, as it should be expected from simple ion-dipole interactions. When the azole presents two N atoms having a lone pair of electrons, Li⁺-bridging structures are not always the most stable forms. A discussion on which factors favor this particular conformation is offered.

Journal of Physical Chemistry 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, HPLC of Formula: 63598-71-0.

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