Experimentical and Gaussian calculations of 3-Ethyl-4-(2-benzenesulfonyloxy)-benzylideneamino-4, 5-dihydro-1H-1, 2, 4-triazol-5-one
3-Ethyl-4-(2-benzenesulfonyloxy)-benzylideneamino-4, 5-dihydro-1H-1, 2, 4-triazol-5-one
has been optimized using the DFT/B3LYP and B3PW91 methods with the 6-311G (d, p) …
has been optimized using the DFT/B3LYP and B3PW91 methods with the 6-311G (d, p) …
Theoretical and spectroscopic (FT-IR, NMR and UV–Vis.) characterizations of 3-p-chlorobenzyl-4-(4-carboxybenzylidenamino)-4, 5-dihydro-1H-1, 2, 4-triazol-5-one …
O Akyıldırım, H Gökce, S Bahçeli, H Yüksek - Journal of Molecular Structure, 2017 - Elsevier
Fourier transform infrared (FT-IR) spectroscopy in the region 400–4000 cm− 1, proton and
carbon-13 NMR chemical shifts and UV–Vis. absorption wavelengths of 3-p-chlorobenzyl-4 …
carbon-13 NMR chemical shifts and UV–Vis. absorption wavelengths of 3-p-chlorobenzyl-4 …
[PDF][PDF] EXPERIMENTAL (FT-IR, NMR) AND THEORETICAL (B3PW91, B3LYP, HF) ANALYSES OF 2-(3-ETHYL-4, 5-DIHYDRO-1H-1, 2, 4-TRIAZOL-5-ON-4-YL) …
G Kotan, H Yüksek - Caucasian Journal of Science, 2019 - dergipark.org.tr
2-(3-Ethyl-4, 5-dihydro-1H-1, 2, 4-triazol-5-on-4-yl)-azomethine)-benzoic acid has been
optimized using DFT (B3PW91, B3LYP)/HF methods and 6-311G++ (d, p) basis sets. Then …
optimized using DFT (B3PW91, B3LYP)/HF methods and 6-311G++ (d, p) basis sets. Then …
Structural and theoretical study based on DFT calculations of 3-Methyl-4-[3-ethoxy-(2-p-metilbenzenesulfonyloxy)-benzylidenamino]-4, 5-dihydro-1H-1, 2, 4-triazol-5 …
G Kotan, F Kardaş - International Journal of Chemistry and …, 2021 - dergipark.org.tr
The moleculer geometric optimization of 3-Methyl-4-[3-ethoxy-(2-p-metilbenzenesulfonyloxy
)-benzylidenamino]-4, 5-dihydro-1H-1, 2, 4-triazol-5-one compound was obtained using HF …
)-benzylidenamino]-4, 5-dihydro-1H-1, 2, 4-triazol-5-one compound was obtained using HF …
Combined experimental and computational modeling studies on 4‐[(2‐hydroxy‐3‐methylbenzylidene) amino]‐1, 5‐dimethyl‐2‐phenyl‐1, 2‐dihydro‐3H‐pyrazol‐3 …
Abstract The Schiff base compound, 4‐[(2‐hydroxy‐3‐methylbenzylidene) amino]‐1, 5‐
dimethyl‐2‐phenyl‐1, 2‐dihydro‐3H‐pyrazol‐3‐one, has been synthesized and …
dimethyl‐2‐phenyl‐1, 2‐dihydro‐3H‐pyrazol‐3‐one, has been synthesized and …
DFT computational modeling studies on 4-(2, 3-Dihydroxybenzylideneamino)-3-methyl-1H-1, 2, 4-triazol-5 (4H)-one
H Tanak - Computational And Theoretical Chemistry, 2011 - Elsevier
Density functional calculations of the structure, atomic charges, molecular electrostatic
potential and thermodynamic functions have been performed at B3LYP/6-31G (d) level of …
potential and thermodynamic functions have been performed at B3LYP/6-31G (d) level of …
[HTML][HTML] Molecular, Electronic, Nonlinear Optical and Spectroscopic Analysis of Heterocyclic 3-Substituted-4-(3-methyl-2-thienylmethyleneamino)-4,5-dihydro-1H-1,2 …
M Beytur, I Avinca - Heterocyclic Communications, 2021 - degruyter.com
In the present study, 3-p-methoxybenzyl/m-chlorobenzyl/phenyl-4-(3-methyl-2-
thienylmethyleneamino)-4, 5-dihydro-1 H-1, 2, 4-triazol-5-ones were obtained from the …
thienylmethyleneamino)-4, 5-dihydro-1 H-1, 2, 4-triazol-5-ones were obtained from the …
Spectral and quantum chemical analysis of ethyl 4-[3-(adamantan-1-yl)-4-phenyl-5-sulfanylidene-4, 5-dihydro-1H-1, 2, 4-triazole-1-yl] methylpiperazine-1-carboxylate
HA Al-Ghulikah, D Meniailava… - Journal of Theoretical …, 2019 - World Scientific
The Fourier transform infrared and Raman spectra of the adamantane-based compound
ethyl 4-[3-(adamantan-1-yl)-4-phenyl-5-sulfanylidene-4, 5-dihydro-1H-1, 2, 4-triazol-1-yl] …
ethyl 4-[3-(adamantan-1-yl)-4-phenyl-5-sulfanylidene-4, 5-dihydro-1H-1, 2, 4-triazol-1-yl] …
Synthesis, structural characterization and comparison of experimental and theoretical results by DFT level of molecular structure of 4-(4-methoxyphenethyl)-3, 5 …
(4-Methoxyphenethyl)-3, 5-dimethyl-4H-1, 2, 4-triazole (3) was synthesized from the reaction
of ethyl N′-acetylacetohydrazonate (1) with 2-(4-methoxyphenyl) ethanamine (2). The …
of ethyl N′-acetylacetohydrazonate (1) with 2-(4-methoxyphenyl) ethanamine (2). The …
Theoretical and Spectroscopic Studies of (E)-3-Benzyl-4-((4-Isopropylbenzylidene)-Amino)-1-(Morpholinomethyl)-1H-1, 2, 4-triazol-5 (4H)-one Molecule
G Kotan, H Yüksek - Journal of the Turkish Chemical Society …, 2016 - dergipark.org.tr
In this study, 1-(morpholine-4-yl-methyl)-3-benzyl-4-(4-isopropylbenzylidenamino)-4, 5-
dihydro-1H-1, 2, 4-triazol-5-one (1) was synthesized by the reaction of compound 3-benzyl-4 …
dihydro-1H-1, 2, 4-triazol-5-one (1) was synthesized by the reaction of compound 3-benzyl-4 …