Nonlinear optical properties of pyrene-based chalcone:(E)-1-(4′-bromo-[1, 1′-biphenyl]-4-yl)-3-(pyren-1-yl) prop-2-en-1-one, a structure-activity study
The presence of CH… O and π… π stacking, which form a head to tail and face to face
arrangement chain along the b-axis, was shown by single crystal analysis. The small …
arrangement chain along the b-axis, was shown by single crystal analysis. The small …
[HTML][HTML] Molecular structure, spectral, computational, IEFPCM investigation, and topological study on the biologically potent; cardiotonic drug 2-chloroquinolin-3-amine …
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 …
Triethylsulfonium-based ionic liquids enforce lithium salt electrolytes
The demand for cheap production of energy and its efficient storage is huge nowadays.
Sulfonium-based ionic liquids have exhibited a useful set of physical–chemical and …
Sulfonium-based ionic liquids have exhibited a useful set of physical–chemical and …
Vibrational spectroscopic, electronic influences, reactivity analysis and molecular docking studies of 2-Fluoro-4-iodo-5-methylpyridine
S Selvakumari, C Venkataraju, S Muthu… - Spectroscopy …, 2023 - Taylor & Francis
Geometrical optimization along with spectroscopic survey and electronic scrutiny of 2-Fluoro-
4-iodo-5-methylpyridine were carried out by exercising Density-functional theory. The …
4-iodo-5-methylpyridine were carried out by exercising Density-functional theory. The …
Spectroscopic, quantum computational, topological, Fukui functions and molecular docking analysis on a potential anti-cancer molecule Nicotinamide by DFT method
K Rajkumar, V Gokulakrishnan, S Anand… - Journal of Molecular …, 2024 - Elsevier
Nicotinamide has been identified as an anti-oxidant, anti-inflammatory and anti-tumorigenic
activity in the medical field. To evaluate the cytotoxic effects of nicotinamide against cancer …
activity in the medical field. To evaluate the cytotoxic effects of nicotinamide against cancer …
Solute solvent interaction study on 9, 9-dihydroxynanoic acid by DFT, IR, Raman, UV, MEP, quantum parameters and docking studies
Density functional quantum mechanical research yield a comprehensive theoretical
approach on the selected organic molecule of 9, 9-dihydroxynanoic acid. The DFT approach …
approach on the selected organic molecule of 9, 9-dihydroxynanoic acid. The DFT approach …
[HTML][HTML] Structural, chemical reactivity, topological, electronic and spectroscopic (Raman, SERS and UV-Vis) and antiviral investigation of Furo [3, 2-c] pyridine-2 …
R Sravanthi, S Mahalakshmi, V Vetrivelan… - Chemical Physics …, 2023 - Elsevier
The current work is concerned with the theoretical discernment of adsorption processes
between the Furo [3, 2-c] pyridine-2-carbaldehyde and bimetallic clusters (Cu-Ag, Cu-Au …
between the Furo [3, 2-c] pyridine-2-carbaldehyde and bimetallic clusters (Cu-Ag, Cu-Au …
Synthesis of Imidazole‐2,3‐dihydrothiazole Compounds as VEGFR‐2 Inhibitors and Their Support with in Silico Studies
Abstract In this study, 12 novel 2‐((1‐(4‐(1H‐imidazol‐1‐yl) phenyl) ethylidene)
hydrazineylidene)‐3‐ethyl‐4‐(substitutephenyl)‐2, 3‐dihydrothiazole derivatives were …
hydrazineylidene)‐3‐ethyl‐4‐(substitutephenyl)‐2, 3‐dihydrothiazole derivatives were …
Spectroscopic analysis of 2-amino-1-naphthalenesulfonic acid, molecular docking, and evaluation of the electronic properties of several solvents
The spectral properties of 2-amino 1-naphthalene sulfonic acid were investigated using
Fourier transform infrared, Raman, and ultra violet-visible techniques as well as density …
Fourier transform infrared, Raman, and ultra violet-visible techniques as well as density …
Crystal Structure and Spectroscopic Analysis of 3-Diethoxyphosphoryl-28-[1-(1-deoxy-β-D-glucopyranosyl)-1H-1, 2, 3-triazol-4-yl] carbonylbetulin
M Kadela-Tomanek, E Bębenek, A Sokal, M Książek… - Crystals, 2023 - mdpi.com
The molecular structure of 3-diethoxyphosphoryl-28-[1-(1-deoxy-β-D-glucopyranosyl)-1 H-1,
2, 3-triazol-4-yl] carbonylbetulin was investigated through various experimental and …
2, 3-triazol-4-yl] carbonylbetulin was investigated through various experimental and …