A DFT study on the structural and antioxidant properties of three flavonols
YZ Rong, ZW Wang, B Zhao - Food Biophysics, 2013 - Springer
The structural and antioxidant activity properties of three flavonols kaempferol, galangin and
morin have been investigated at density functional level of theory with the aim of verifying …
morin have been investigated at density functional level of theory with the aim of verifying …
A DFT mechanistic, thermodynamic and kinetic study on the reaction of 1, 3, 5-trihydroxybenzene and 2, 4, 6-trihydroxyacetophenone with •OOH in different media
KP Otukile, MM Kabanda - Journal of Theoretical and Computational …, 2019 - World Scientific
A theoretical investigation on the reactions of 1, 3, 5-trihydroxybenzene (PG) and 2, 4, 6-
trihydroxyacetophenone (ACPG) with• OOH has been performed with the aim of elucidating …
trihydroxyacetophenone (ACPG) with• OOH has been performed with the aim of elucidating …
Insights into the HO· and HOO· radical scavenging activity of aryl carbamate derivative: a computational mechanistic and kinetic investigation
Aryl carbamates exhibit significant utility due to their diverse range of biological activities,
including anticancer, antituberculosis, and antioxidant properties. This study will focus on a …
including anticancer, antituberculosis, and antioxidant properties. This study will focus on a …
Understanding prominent effects of the intramolecular hydrogen bond on the photophysical properties and antiradical abilities of six flavonoids
Y Zhang, C Shang, C Sun, L Wang - Journal of Molecular Liquids, 2023 - Elsevier
The photophysical properties and antiradical abilities of 5-Hydroxyflavone, 3, 5-
Dihydroxyflavone, galangin, kaempferol, quercetin, and myricetin are explored using density …
Dihydroxyflavone, galangin, kaempferol, quercetin, and myricetin are explored using density …
Antioxidant properties comparative study of natural hydroxycinnamic acids and structurally modified derivatives: Computational insights
Density functional theory (DFT) and time-dependent formulation of DFT (TDDFT) have been
used to explore the antioxidant and absorption properties, respectively of naturally occurring …
used to explore the antioxidant and absorption properties, respectively of naturally occurring …
Structural, spectroscopic, radical scavenging activity, molecular docking and DFT studies of a synthesized Schiff base compound
A synthesized Schiff base,(E)-4-nitro-2-[(o-tolylimino) methyl] phenol (L), was prepared and
characterized by FT-IR, single crystal X-Ray diffraction, NMR chemical shift and UV–Vis …
characterized by FT-IR, single crystal X-Ray diffraction, NMR chemical shift and UV–Vis …
Theoretical investigation on the antioxidative activity of anthocyanidins: A DFT/B3LYP study
L Lu, M Qiang, F Li, H Zhang, S Zhang - Dyes and pigments, 2014 - Elsevier
Anthocyanidins are an important class of plant pigment, in the present work the antioxidative
properties of anthocyanidins have been explored by density functional theory calculations …
properties of anthocyanidins have been explored by density functional theory calculations …
[HTML][HTML] Effect of donor and acceptor groups on radical scavenging activity of phenol by density functional theory
AG Al-Sehemi, A Irfan - Arabian Journal of Chemistry, 2017 - Elsevier
Ground state geometries of Phenol, p-nitrophenol, p-fluorophenol, p-methylphenol, p-
methoxyphenol, p-aminophenol, p-hydroxybenzonitrile, 1-(4-hydroxy-phenyl)-ethanone, p …
methoxyphenol, p-aminophenol, p-hydroxybenzonitrile, 1-(4-hydroxy-phenyl)-ethanone, p …
Synthesis, crystal structure with free radical scavenging activity and theoretical studies of Schiff bases derived from 1-naphthylamine, 2, 6-diisopropylaniline, and …
Abstract Three Schiff bases 1-(4-chlorophenyl)-N-(naphthalen-1-yl) methanimine (1), 1-(4-
methoxy phenyl)-N-(naphthalen-1-yl) methanimine (2), and 1-(4-chlorophenyl)-N-(2, 6 …
methoxy phenyl)-N-(naphthalen-1-yl) methanimine (2), and 1-(4-chlorophenyl)-N-(2, 6 …
DFT and QTAIM based investigation on the structure and antioxidant behavior of lichen substances Atranorin, Evernic acid and Diffractaic acid
TKS Ahamed, VK Rajan, K Sabira… - … biology and chemistry, 2019 - Elsevier
In this study, the structural and antioxidant behavior of the three lichen-derived natural
compounds such as atranorin (AT), evernic acid (EV) and diffractaic acid (DF) has been …
compounds such as atranorin (AT), evernic acid (EV) and diffractaic acid (DF) has been …