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 …
Solvent–solute interactions, electronic properties, topological and biological explorations of 6-Bromo-7-methylimidazo [1, 2-a] pyridine
S Selvakumari, A Irfan, S Muthu - Journal of Molecular Liquids, 2023 - Elsevier
Abstract Theoretical studies of 6-Bromo-7-methylimidazo [1, 2-a] pyridine employing density
functional theory has been accomplished in this present work. The caption compound's …
functional theory has been accomplished in this present work. The caption compound's …
Spectroscopic characterization of hydroxyquinoline derivatives with bromine and iodine atoms and theoretical investigation by DFT calculations, MD simulations and …
In the present work, spectroscopic characterization of 5, 7-dibromo-8-hydroxy quinoline
(DBHQ (1)) and 5, 7-diiodo-8-hydroxy quinoline (DIHQ (2)) has been obtained theoretically …
(DBHQ (1)) and 5, 7-diiodo-8-hydroxy quinoline (DIHQ (2)) has been obtained theoretically …
Computational investigation of bioactive 2, 3-diaryl quinolines using DFT method: FT-IR, NMR spectra, NBO, NLO, HOMO-LUMO transitions, and quantum-chemical …
S Janeoo, A Saroa, R Kumar, H Kaur - Journal of Molecular Structure, 2022 - Elsevier
Quinoline derivatives are widely utilized in a variety of applications, including medicine and
materials. In this work our previously developed bioactive fluorine-containing 2, 3 …
materials. In this work our previously developed bioactive fluorine-containing 2, 3 …
Evaluation of electronic properties in different solvents, spectroscopic exposition (FT-IR, FT-Raman), and molecular docking studies of 5-Chloro-2-hydroxypyridine …
S Selvakumari, C Venkataraju, S Muthu, A Irfan… - Journal of Molecular …, 2021 - Elsevier
In the current work, the experimental and theoretical reports on the upgraded geometrical
structure, electronic and vibrational features of 5-chloro-2-hydroxypyridine are presented …
structure, electronic and vibrational features of 5-chloro-2-hydroxypyridine are presented …
The structural and spectroscopic investigation of 2-chloro-3-methylquinoline by DFT method and UV–Vis, NMR and vibrational spectral techniques combined with …
This study comprises the structural and spectroscopic evaluation of a quinoline derivative, 2-
chloro-3-methylquinoline (2Cl3MQ), via UV–Vis, 1 H and 13 C NMR, FT-IR and FT-Raman …
chloro-3-methylquinoline (2Cl3MQ), via UV–Vis, 1 H and 13 C NMR, FT-IR and FT-Raman …
Computational, spectroscopic and molecular docking investigation on a bioactive anti-cancer drug: 2-Methyl-8-nitro quinoline
A Saral, P Sudha, S Muthu, A Irfan - Journal of Molecular Structure, 2022 - Elsevier
Methyl-8-nitroquinoline (2M8NQ) is optimized using density functional theory with B3LYP/6-
311++ G (d, p) basis set. The vibrational (FT-IR, FT-Raman) frequencies with potential …
311++ G (d, p) basis set. The vibrational (FT-IR, FT-Raman) frequencies with potential …
Molecular structure solvent–solute, electronic, topology and dynamics simulation studies on 2-[[1-(cyclopropyl methoxy)-4-hydroxy-2-oxoquinoline-3-carbonyl] amino] …
P Manikandan, M Kumar, S Chithra, A Jeelani… - Journal of Molecular …, 2023 - Elsevier
The current theoretical work analyzes the optimal structure and vibrational assignments of 2-
[[1-(cyclopropyl methox)-4-hydroxy-2-oxoquinoline-3-carbonyl] amino] acetic acid (2C2O) …
[[1-(cyclopropyl methox)-4-hydroxy-2-oxoquinoline-3-carbonyl] amino] acetic acid (2C2O) …
Computational investigation into structural, topological, electronic properties, and biological evaluation of spiro [1H-indole-3, 2′-3H-1, 3-benzothiazole]-2-one
The current work comprises theoretical studies on spiro [1H-indole-3, 2′-3H-1, 3-
benzothiazole]-2-one employing density functional theory (DFT). The optimized structure …
benzothiazole]-2-one employing density functional theory (DFT). The optimized structure …
[PDF][PDF] Frontier molecular, Natural bond orbital, UV-Vis spectral stduy, Solvent influence on geometric parameters, Vibrational frequencies and solvation energies of 8 …
N-heterocyclic compounds have extensive biological and pharmaceutical applications. 8-
Hydroxyquinoline (8-HQ) also plays a significant role in many fields of life. The excellent …
Hydroxyquinoline (8-HQ) also plays a significant role in many fields of life. The excellent …