Synthesis, structural features, excited state properties, flouresence spectra, and quantum chemical modeling of (E)-2-hydroxy-5-(((4-sulfamoylphenyl) imino) methyl) …
The structure, spectroscopic features, and pharmaceutical effect of (E)-2-hydroxy-5-(((4-
sulfamoylphenyl) imino) methyl) benzoic acid (E7) has been studied by density functional …
sulfamoylphenyl) imino) methyl) benzoic acid (E7) has been studied by density functional …
Synthesis, spectral analysis, antibacterial activity, quantum chemical studies and supporting molecular docking of Schiff base (E)-4-((4-bromobenzylidene) amino) …
A new Schiff base (E)-4-((4-bromobenzylidene) amino) benzenesulfonamide (M2) was
synthesized by the reaction between 4-bromobenzaldehyde and sulfanilamide followed by …
synthesized by the reaction between 4-bromobenzaldehyde and sulfanilamide followed by …
Spectroscopic, Computational (DFT), Quantum mechanical studies and protein-ligand interaction of Schiff base 6, 6-((1, 2-phenylenebis (azaneylylidene)) bis …
TS Ganesan, N Elangovan, V Vanmathi… - Journal of the Indian …, 2022 - Elsevier
Abstract Infrared, 1 HNMR, 13 CNMR, and VU-Visible spectroscopy have been used to
characterize the novel 6, 6-((1, 2-phenylenebis (azaneylylidene)) bis (methaneylylidene)) …
characterize the novel 6, 6-((1, 2-phenylenebis (azaneylylidene)) bis (methaneylylidene)) …
Synthesis, structural, computational, electronic spectra, wave function properties and molecular docking studies of (Z)-4-(((5-methylfuran-2-yl) methylene) amino)-N …
G Thilagavathi, A Kanagavalli, R Jayachitra… - Journal of the Indian …, 2022 - Elsevier
Abstract The (Z)-4-(((5-methylfuran-2-yl) methylene) amino)-N-(thiazol-2-yl) benzene
sulfonamide (5M2FTH) was synthesized and characterized by the Infrared, UV–Visible, and …
sulfonamide (5M2FTH) was synthesized and characterized by the Infrared, UV–Visible, and …
FT-IR and FT-Raman investigation, quantum chemical studies, molecular docking study and antimicrobial activity studies on novel bioactive drug of 1-(2, 4 …
Density functional theory (DFT) approach has become one of the most cost-effective means
to investigate the molecular structure and vibrational spectra are finding widespread use in …
to investigate the molecular structure and vibrational spectra are finding widespread use in …
Molecular structure spectroscopic Elucidation, IEFPCM solvation (UV–Vis, MEP, FMO, NBO, NLO), molecular docking and biological assessment studies of lepidine (4 …
A Saral, P Sudha, S Muthu, S Sevvanthi… - Journal of Molecular …, 2022 - Elsevier
Quinoline compounds have attracted the curiosity of chemists due to their fascinating
biological potential. In the present study, the molecule 4-methylquinoline or lepidine is …
biological potential. In the present study, the molecule 4-methylquinoline or lepidine is …
[HTML][HTML] Structure, chemical reactivity, NBO, MEP analysis and thermodynamic parameters of pentamethyl benzene using DFT study
JK Ojha, G Ramesh, BV Reddy - Chemical Physics Impact, 2023 - Elsevier
This study explores the structural, molecular and electronic properties of the pentamethyl
benzene (PMB) using quantum chemical calculations employing DFT/B3LYP/6–311++ G (d …
benzene (PMB) using quantum chemical calculations employing DFT/B3LYP/6–311++ G (d …
Solvation and its influence on the electronic structure and pharmacological activity of 2-fluoro-6-trifluromethyl acetophenone
S Mallika, N Thirughanasambantham, B Revathi… - Journal of Molecular …, 2024 - Elsevier
The molecular framework and vibrational spectra of 2′-Fluoro-6′-Trifluoromethyl
Acetophenone (MA3) in diverse solvent environments are being studied using quantum …
Acetophenone (MA3) in diverse solvent environments are being studied using quantum …
[HTML][HTML] Spectroscopic (FT-IR, FT-Raman, NMR and UV–visible), ADMET and molecular docking investigation of aztreonam as anti-tuberculosis agent
Abstract The FT-IR and FT-Raman spectra was recorded within the range of 4000-500 cm−
1 and compared with the theoretically obtained spectra. The 13 C and 1 H NMR chemical …
1 and compared with the theoretically obtained spectra. The 13 C and 1 H NMR chemical …
Molecular structure, experimental and theoretical vibrational spectroscopy,(HOMO-LUMO, NBO) investigation,(RDG, AIM) analysis,(MEP, NLO) study and molecular …
M Saidj, A Djafri, R Rahmani… - Polycyclic Aromatic …, 2023 - Taylor & Francis
The spectroscopic characterization of the new synthesized heterocyclic aromatic organic
compound ethyl− 2-{[4-ethyl− 5-(quinolin-8-yloxymethyl)-4H-1, 2, 4-triazol− 3-yl] sulfanyl} …
compound ethyl− 2-{[4-ethyl− 5-(quinolin-8-yloxymethyl)-4H-1, 2, 4-triazol− 3-yl] sulfanyl} …