Fig 1 - uploaded by Masrur Khodiev
Content may be subject to copyright.
Source publication
![Fig. 2. Experimental (a) [5] and theoretical (b) IR spectra of triazole.](profile/Masrur-Khodiev/publication/343286575/figure/fig2/AS:11431281095986705@1668067518624/Experimental-a-5-and-theoretical-b-IR-spectra-of-triazole_Q320.jpg)
The molecular structure of 1,2,4-triazole is calculated by the density functional theory method in the B3LYP/6–31G approximation using the Gaussian program package. The calculated bond lengths and bond angles are well consistent with their experimental values. The results of the calculation show that triazole has a planar structure. Normal vibratio...
Contexts in source publication
Context 1
... calculation of the vibrational spectrum, absorption band intensities in the IR spectrum of triazole, and the construction of the spectral curve of the absorption coefficient distribution were carried out by the known procedure [7]. The triazole structure was taken as a geometric model of the molecule ( Fig. 1) and the geometric parameters were found from the results of the quantum chemical ...
Context 2
... optical parameters of the triazole molecule were composed based on those of diethylamine and trimethylamine molecules [15] and corrected for the better reproducibility of the experimental data. Fig. 1 illustrates the molecular structure of 1,2,4-triazole; Table 1 summarizes the calculated geometric parameters in natural coordinates (bond lengths, bond and dihedral ...
Context 4
... A (4,3,7) 123.0876 D (1,2,3,4) 0.0001 R (5,8) 1.0704 A(3,4,5) 102.6639 D (1,2,3,7) 180.0000 ...
Context 5
... (1,2,3,4) 0.0001 R (5,8) 1.0704 A(3,4,5) 102.6639 D (1,2,3,7) 180.0000 A (1,5,4) 110.1937 ...
Context 8
... Atom number is given in parentheses in accordance with Fig. 1. R is the bond between the atoms; А is the angle between the bonds formed by atoms; D is the dihedral angle between the planes passing through triples of atoms. Note: Atom number is given in parentheses in accordance with Fig. 1. See designations in Table 1. From Fig. 2 and Table 4 it is seen that the theoretical spectrum of triazole ...
Context 9
... Atom number is given in parentheses in accordance with Fig. 1. R is the bond between the atoms; А is the angle between the bonds formed by atoms; D is the dihedral angle between the planes passing through triples of atoms. Note: Atom number is given in parentheses in accordance with Fig. 1. See designations in Table 1. From Fig. 2 and Table 4 it is seen that the theoretical spectrum of triazole is qualitatively consistent with the experimental one: the peak values in the experimental and theoretical spectra almost coincide for the majority of absorption bands, only their intensities, especially 3141 cm -1 , 883 cm -1 , ...
Similar publications
A long-running need in carbon fiber composite production is to ameliorate interfacial adhesion between the polymer and carbon fibers. Here, we present a convenient and feasible strategy for controlling the carbon fiber's surface in a continuous process: syntheses of click-modified silanes via copper(I)-catalyzed azide-alkyne cycloaddition reaction...
In this study, a sustainable and eco-friendly copper-free protocol has been developed for the regioselective synthesis of 1,4-disubstituted 1,2,3-triazoles using a zinc-based heterogeneous catalyst. This water-driven procedure links 1,4-disubstituted 1,2,3-triazoles in an azide–alkyne reaction via a one-pot multicomponent pathway without any base o...
Conjugated cyano cyclo‐olefins modified as highly regioselective dipolarophiles in 1,3‐dipolar cycloaddition with NaN3 to synthesize corresponding fused 1,2,3‐triazole and 1H‐tetrazole derivatives. The first example of catalytic 1,3‐dipolar cycloaddition of NaN3 with 2H‐chromene‐3‐carbonitriles and subsequent elimination/cyclization of cyano functi...
Molecular modelling approach has been used for the prediction of anticorrosion properties of 1, 2, 4-triazole derivatives on steel in acidic medium by the quantum chemical calculation and molecular dynamics (MD) simulation methods. Quantum chemical parameters such as the highest occupied molecular orbital (E-HOMO), the energy of the lowest unoccupi...
Complexes of Cu(II) ), Ni (II) and Co (II) of a new triazole Schiff-base of two different ligand ,namely(E)-2-(4-((2-hydroxybenzylidene)amino)4H- 1,2,4-triazol-3-yl)phenyl acetate and (E)-2-(4-((2-hydroxy-4-methoxybenzylidene)amino)-4H-1,2,4-triazol-3-yl)phenyl acetate were prepared and characterized by elemental analysis, 1H, 13C-NMR, FTIR and UV-...
Citations
... Theoretical (a) and experimental[36] (b) IR spectra of 1,2,4-triazole in gas phase. ...
The self-association of 1,2,4-triazole was studied by the DFT method at the B3LYP/6-311++G(d,p) level in the gas phase, and the most stable dimer and trimer were presented. Based on the integral equation formalism polarizable continuum model (IEFPCM), the effect of solvents such as water and dimethyl sulfoxide (DMSO) on the geometric parameters of molecular complexes (dimer and trimer), atomic charge distribution, molecular electrostatic potential (MEP) surface, and frontier molecular orbitals (FMO) was analyzed. Intermolecular interactions in cyclic and linear complexes were studied using topological analyses (QTAIM, NCI, RDG, ELF, and LOL). IR spectra of 1,2,4-triazole monomer, dimer, and trimer were simulated and compared with experimental results. In self-association, intermolecular hydrogen bonding causes a red shift of the N-H stretching vibrational frequency of 1,2,4-triazole. The solvent effect on the vibrational bands of monomer, dimer, and trimer was analysed.
Using X-ray diffraction, IR spectroscopy, and quantum chemistry [B3LYP/6–311 + + G**, AIM], the molecular and supramolecular structures and association of 5-phenyl-1H-pyrrole-2-carbonyl azide were studied in detail. The motives for the formation of supramolecular and crystal structures have been established. A topological analysis of non-valent interactions in the crystal was carried out. A probable reason has been established for the relatively low sensitivity of 5-phenyl-1H-pyrrole-2-carbonyl azide to ionizing ultraviolet and X-ray radiation compared to other pyrrole-2-carbonyl azides. Indeed, the relative stability of the new pyrrolazide lies in the organization of associative dimeric structures, in the formation of which the nitrogen atoms of the azide fragment participate through hydrogen bonds.
The millimeter/submillimeter spectrum of 1H-1,2,4-triazole is reported from 70 to 700 GHz, providing spectral frequencies directly comparable to radio telescopes and enabling an astronomical search. Using four deuteriated samples of 1,2,4-triazole, we measured, assigned, and least-squares fit transitions for 26 isotopologues to sextic A- and S-reduced Hamiltonians. An accurate and precise semi-experimental (reSE) structure from 50 independent moments of inertia has been obtained. Structural parameters are provided with 2σ uncertainties within 0.0009 Å for bond distances and 0.09° for bond angles. The structural parameters are in quite good agreement with the best theoretical estimate (BTE) obtained using CCSD(T)/cc-pCV5Z, where an agreement within the 2σ uncertainty is observed for all but one case. Despite the large number of isotopologues already included in this structure, more may be useful. One isotopologue, [1,3-2H]-1H-1,2,4-triazole, is observed to closely approach the oblate asymmetric-top limit, resulting in a clear breakdown of the A-reduction Hamiltonian. The highly accurate reSE structure and subsequent analysis demonstrates that the S-reduction is also unable to adequately model the spectrum of this isotopologue.
