Quantum chemical studies on structural, spectroscopic, nonlinear optical, and thermodynamic properties of the 1, 2, 4-triazole compound
H Medetalibeyoğlu, H Yüksek - Heterocyclic Communications, 2021 - degruyter.com
In this study, the structure of 4-[4-(diethylamino)-benzylideneamino]-5-benzyl-2 H-1, 2, 4-
triazol-3 (4 H)-one (DBT) was examined through spectroscopic and theoretical analyses. In …
triazol-3 (4 H)-one (DBT) was examined through spectroscopic and theoretical analyses. In …
Analysis on molecular, spectroscopic and electronic behavior of 4, 4'-(butane-1, 4-diyl) bis (1-((1-(4-chlorobenzyl)-1H-1, 2, 3-triazol-5-yl) methyl)-3-methyl-1H-1, 2, 4 …
Abstract In this study, 4, 4'-(butane-1, 4-diyl) bis (1-((1-(4-chlorobenzyl)-1H-1, 2, 3-triazol-5-
yl) methyl)-3-methyl-1H-1, 2, 4-triazol-5 (4H)-one) was synthesized and characterized by FT …
yl) methyl)-3-methyl-1H-1, 2, 4-triazol-5 (4H)-one) was synthesized and characterized by FT …
Exploration of nonlinear optical properties of 4-methyl-4H-1,2,4-triazol-3-yl)thio)-N-phenylpropanamide based derivatives: experimental and DFT approach
Triazoles, nitrogen-containing heterocycles, have gained attention for their applications in
medicinal chemistry, drug discovery, agrochemicals, and material sciences. In the current …
medicinal chemistry, drug discovery, agrochemicals, and material sciences. In the current …
DFT studies on D–π–A substituted bis-1,3,4-oxadiazole for nonlinear optical application
SH Dhannur, AH Shridhar, S Suresh, BA Al-Asbahi… - Journal of Optics, 2024 - Springer
In the present work, we have synthesized novel D–π–A substituted bis-1, 3, 4-oxadiazoles
derivatives and studied nonlinear optical properties using density functional theory (DFT) …
derivatives and studied nonlinear optical properties using density functional theory (DFT) …
Crystal structure, spectroscopic, electronic, luminescent and nonlinear optical properties of (s)-4-Amino-5-(1-hydroxy-ethyl)-2, 4-dihydro-[1, 2, 4] triazole-3-thione: A …
Amino-5-(1-hydroxy-ethyl)-2, 4-dihydro-[1, 2, 4] triazole-3-thione was synthesized and
characterized by single crystal x-ray analysis. Thermodynamic calculations at B3LYP/6-31+ …
characterized by single crystal x-ray analysis. Thermodynamic calculations at B3LYP/6-31+ …
Electronic structure, hydrogen bonding and spectroscopic profile of a new 1, 2, 4-triazole-5 (4H)-thione derivative: A combined experimental and theoretical (DFT) …
AMS Al-Tamimi - Journal of Molecular Structure, 2016 - Elsevier
Density functional theory has been implemented to study the electronic structure, molecular
properties and vibrational spectra of 3-(adamantan-1-yl)-4-(4-chlorophenyl)-1H-1, 2, 4 …
properties and vibrational spectra of 3-(adamantan-1-yl)-4-(4-chlorophenyl)-1H-1, 2, 4 …
Synthesis, spectroscopic characterization and quantum chemical computational studies on 4-(3-methyl-3-phenylcyclobutyl)-2-(2-undecylidenehydrazinyl) thiazole
Abstract The Schiff base compound, 4-(3-methyl-3-phenylcyclobutyl)-2-(2-
undecylidenehydrazinyl) thiazole,(C 25 H 37 N 3 S), was synthesized and characterized …
undecylidenehydrazinyl) thiazole,(C 25 H 37 N 3 S), was synthesized and characterized …
A comparison between observed and DFT calculations on structure of 5-(4-chlorophenyl)-2-amino-1, 3, 4-thiadiazole
N Kerru, L Gummidi, SVHS Bhaskaruni, SN Maddila… - Scientific Reports, 2019 - nature.com
The crystal and molecular structure of 5-(4-chlorophenyl)-2-amino-1, 3, 4-thiadiazole 3 was
reported, which was characterized by various spectroscopic techniques (FT-IR, NMR and …
reported, which was characterized by various spectroscopic techniques (FT-IR, NMR and …
Synthesis, spectroscopic (IR and NMR), HOMO-LUMO, NLO, molecular docking and ADME study of (E)-2-(2-((5-chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl) methylene) …
The three component reaction between 5‑chloro-3-methyl-1-phenyl-1H-pyrazole-4-
carbaldehyde, thiosemicarbazide and 4-nitrophenacyl bromide furnished (E)-2-(2-((5‑chloro …
carbaldehyde, thiosemicarbazide and 4-nitrophenacyl bromide furnished (E)-2-(2-((5‑chloro …
[HTML][HTML] Spectral (vibrational, fluorescence), electronic features and molecular docking studies of 3-(5‑chloro-benzofuran-3-ylmethyl)-5-(4‑methoxy-phenyl)-4H-[1, 2, 4] …
SS Khemalapure, SM Hiremath… - Chemical Physics …, 2023 - Elsevier
This study examine the experimental and computational properties of 3-(5‑chloro-
benzofuran-3-ylmethyl)-5-(4‑methoxy-phenyl)-4H-[1, 2, 4] triazole (CBT) based on the …
benzofuran-3-ylmethyl)-5-(4‑methoxy-phenyl)-4H-[1, 2, 4] triazole (CBT) based on the …