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 …
Molecular structure interpretation, spectroscopic (FT-IR, FT-Raman), electronic solvation (UV–Vis, HOMO-LUMO and NLO) properties and biological evaluation of (2E) …
A Thamarai, R Vadamalar, M Raja, S Muthu… - … Acta Part A: Molecular …, 2020 - Elsevier
In this present work, a molecule (2E)-3-(biphenyl-4-yl)-1-(4-bromophenyl) prop-2-en-1-one
(3BPO) was synthesized and the structure has been characterized by using spectroscopic …
(3BPO) was synthesized and the structure has been characterized by using spectroscopic …
Elaborated molecular structure, molecular docking and vibrational spectroscopic investigation of N-((4-aminophenyl) sulfonyl) benzamide with Density functional …
F Basha, FLA Khan, S Muthu, M Raja - Chemical Data Collections, 2021 - Elsevier
Abstract The molecule N-((4-aminophenyl) sulfonyl) benzamide was optimized by making
use of density functional theory (DFT) with 6-311++ G (d, p) basis set. The vibrational …
use of density functional theory (DFT) with 6-311++ G (d, p) basis set. The vibrational …
[HTML][HTML] Molecular structure, spectral, computational, IEFPCM investigation, and topological study on the biologically potent; cardiotonic drug 2-chloroquinolin-3-amine …
A Saral, R Shahidha, M Thirunavukkarasu… - Chemical Physics …, 2023 - Elsevier
The current study provides a detailed DFT analysis of the drug 2-Chloroquinolin-3-amine,
which has biological potential as a cardiotonic (2CQ3A). The molecular structure is …
which has biological potential as a cardiotonic (2CQ3A). The molecular structure is …
Δ-Machine learning for quantum chemistry prediction of solution-phase molecular properties at the ground and excited states
Due to the limitation of solvent models, quantum chemistry calculation of solution-phase
molecular properties often deviates from experimental measurements. Recently, Δ-machine …
molecular properties often deviates from experimental measurements. Recently, Δ-machine …
Synthesis, crystal structure, static and dynamic properties, molecular structure, reactive sites, wavefunction and molecular docking of 1-(3-((4-(diethylamino)-2 …
KP Begaum, T Prabhu, S Kaleeswaran… - Journal of Molecular …, 2023 - Elsevier
Abstract The Schiff base compound1-(3-((4-(diethylamino)-2-hydroxybenzylidene) amino)
phenyl) ethan-1-one (34D2HA) has been synthesized and characterized by FT-IR, XRD …
phenyl) ethan-1-one (34D2HA) has been synthesized and characterized by FT-IR, XRD …
Experimental spectroscopic, molecular structure, electronic solvation, biological prediction and topological analysis of 2, 4, 6-tri (propan-2-yl) benzenesulfonyl chloride …
Abstract The biologically active compound 2, 4, 6-tri (propan-2-yl) benzenesulfonyl chloride
has been investigated by utilizing both (FT-IR, Raman, UV–Vis, and proton and carbon …
has been investigated by utilizing both (FT-IR, Raman, UV–Vis, and proton and carbon …
A fluorescent and colorimetric probe for sensing trace water in ethanol and methanol based on an Al (III) complex of rhodamine-B Schiff base
L Chen, H Li, M Guan, C Fu, X Yang, F Wang - Journal of Photochemistry …, 2024 - Elsevier
A novel fluorescent and colorimetric probe was synthesized by the complexation of
rhodamine-B Schiff base (L) and Al 3+, which could be used to quickly detect trace water in …
rhodamine-B Schiff base (L) and Al 3+, which could be used to quickly detect trace water in …
Investigational, computational explorations on betanin, lycopene, cyanidin, and peonidin organic photo sensitizers for green energy harvesting
In keeping green energy harvesting as a prime priority and lowering the cost per watt, three
potential red-colored organic photosensitizers were separated and employed for proficient …
potential red-colored organic photosensitizers were separated and employed for proficient …
Structural peculiarities of new benzopyrylium dyes: X-ray, FT-IR, and DFT complex study
The structures of three newly synthesized substituted 2-(4-X-phenyl)-benzopyrylium dyes
were investigated by XRD and IR methods. The 4-X-phenyl group was represented by …
were investigated by XRD and IR methods. The 4-X-phenyl group was represented by …