Antioxidant Activity of Rooperol Investigated through Cu (I and II) Chelation Ability and the Hydrogen Transfer Mechanism: A DFT Study

2012 ◽  
Vol 25 (10) ◽  
pp. 2153-2166 ◽  
Author(s):  
Mwadham M. Kabanda
Keyword(s):  
Antioxidant Activity ◽  
Hydrogen Transfer ◽  
Transfer Mechanism ◽  
Dft Study

Effect of solvent on antioxidant activity of Zanthoxylum oxyphyllum Edgew and its DFT study

2021 ◽  
Vol 17 ◽  
Author(s):  
Nilamoni Chelleng ◽  
Moushumi Hazarik ◽  
Amlan J Kalita ◽  
Ankur K Guha ◽  
Chandan Tamuly
Keyword(s):  
Antioxidant Activity ◽  
Free Radicals ◽  
Gallic Acid ◽  
Density Functional ◽  
Antioxidant Activities ◽  
Sinapic Acid ◽  
Reducing Power ◽  
Solvent System ◽  
Dft Study ◽  
Bioactive Molecule

Background: Free radicals can easily damage DNA, proteins, lipids within the tissue. Anti-oxidants from natural sources can diminish the actions of free radicals with no to very few adverse effects. The current study deals with the chemical composition and antioxidant activity from leaves of Zanthoxylum oxyphyllum Edgew. Methods: The antioxidant activities for DPPH, FRAP, ABTS radicals, phosphomolybdate assay, reducing power, and chelating power assay were evaluated in ethanol (ET), methanol (ME), chloroform (CH), ethyl acetate (EA), and petroleum ether (PE) extracts of the leaves. The Density Functional Theory (DFT) study was carried out on major phytochemicals to evaluate the most responsible bioactive molecule responsible for antioxidant activity. Results: It was observed that the ME extract showed the most potent scavenging activities in DPPH, FRAP, ABTS radicals, phosphomolybdate assay, reducing power, and chelating power assay. The phenolic acids and flavonoids like quercetin, gallic acid, sinapic acid, etc were identified. The DFT study was done for major phytochemicals of ME extract to evaluate the most responsible bioactive molecule for antioxidant activity. The Gallic acid has the lowest bond dissociation energy (BDE) 314.9 kcal/mol in gas, 309.2 kcal/mol in methanol respectively along with the highest value of radical stabilization energy (RSE) 29.5 kcal/mol. Conclusion: It revealed that gallic acid is the most responsible antioxidant among the other compounds and ME is the best solvent system for extraction followed by CH.

Binuclear O2 activation and hydrogen transfer mechanism for aerobic oxidation of alcohols

2020 ◽  
Vol 10 (7) ◽  
pp. 2183-2192
Author(s):  
Zhiyun Hu ◽  
Hongyu Ge ◽  
Xinzheng Yang
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Hydrogen Transfer ◽  
Aerobic Oxidation ◽  
Density Functional Theory Calculations ◽  
Transfer Mechanism ◽  
Functional Theory ◽  
O2 Activation ◽  
Oxidation Of Alcohols

Density functional theory calculations reveal a binuclear O2 activation and hydrogen transfer mechanism with spin-crossovers for aerobic oxidation of alcohols.

The Flow of Redox Energy in Quercetin During its Antioxidant Activity in Water - DFT study

2020 ◽  
Vol 159 ◽  
pp. S25
Author(s):  
Zhengwen Li ◽  
Guido Haenen ◽  
Ming Zhang ◽  
Mohamed Moalin ◽  
Lily Vervoort ◽  
...  
Keyword(s):  
Antioxidant Activity ◽  
Dft Study

scholarly journals Substituent effects on antioxidant activity of monosubstituted indole-3-carbinols: A DFT study

2019 ◽  
Vol 57 (6) ◽  
pp. 728-734
Author(s):  
Vo Van Quan ◽  
Ho Thi Phu ◽  
Pham Thi Thu Thao ◽  
Pham Cam Nam
Keyword(s):  
Antioxidant Activity ◽  
Substituent Effects ◽  
Dft Study

Isotope analysis for understanding the hydrogen transfer mechanism in direct liquefaction of Bulianta coal

Fuel ◽  
2017 ◽  
Vol 203 ◽  
pp. 82-89 ◽  
Author(s):  
Ben Niu ◽  
Lijun Jin ◽  
Yang Li ◽  
Zhiwei Shi ◽  
Haoquan Hu
Keyword(s):  
Hydrogen Transfer ◽  
Isotope Analysis ◽  
Transfer Mechanism ◽  
Direct Liquefaction

Stereocontrolled synthesis of propionate motifs froml-lactic andl-alanine aldehydes. A DFT study of the hydrogen transfer under endocyclic control

2014 ◽  
Vol 1 (8) ◽  
pp. 974-982 ◽  
Author(s):  
François Godin ◽  
Martin Duplessis ◽  
Cindy Buonomano ◽  
Thao Trinh ◽  
Karine Houde ◽  
...  
Keyword(s):  
Hydrogen Transfer ◽  
Dft Study ◽  
Stereocontrolled Synthesis

scholarly journals Antioxidant Activity of Hispidin Oligomers from Medicinal Fungi: A DFT Study

Molecules ◽  
2014 ◽  
Vol 19 (3) ◽  
pp. 3489-3507 ◽  
Author(s):  
El Anouar ◽  
Syed Shah ◽  
Normahanim Hassan ◽  
Najoua Moussaoui ◽  
Rohaya Ahmad ◽  
...  
Keyword(s):  
Antioxidant Activity ◽  
Dft Study ◽  
Medicinal Fungi

DFT study on the antioxidant activity of rosmarinic acid

2005 ◽  
Vol 719 (1-3) ◽  
pp. 177-183 ◽  
Author(s):  
Huai Cao ◽  
Wei-Xian Cheng ◽  
Cong Li ◽  
Xu-Lin Pan ◽  
Xiao-Guang Xie ◽  
...  
Keyword(s):  
Antioxidant Activity ◽  
Rosmarinic Acid ◽  
Dft Study

Thermal rearrangement of α,β- to β,γ-unsaturated esters. Evidence for a 1,5-hydrogen transfer mechanism

1968 ◽  
Vol 46 (13) ◽  
pp. 2225-2232 ◽  
Author(s):  
Donald E. McGreer ◽  
Norman W. K. Chiu
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Hydrogen Transfer ◽  
Activation Parameters ◽  
Transfer Mechanism ◽  
Thermal Rearrangement ◽  
Kcal Mole ◽  
Isopropyl Group ◽  
First Order ◽  
Group A ◽  
Entropy Of Activation

Methyl cis-4-methyl-2-pentenoate (1) has been found to rearrange at 252 °C by a simple first-order and presumably unimolecular mechanism to methyl 4-methyl-3-pentenoate (3) with a rate constant k of 4.28 × 10−5 s−1. The heat of activation ΔH†, was determined to be 37.5 ± 2 kcal/mole and the entropy of activation, ΔS†, was determined to be −8.2 ± 4 e.u. These activation parameters and the steric requirements of the reaction support a mechanism involving a cyclic 1,5-transfer of hydrogen. Studies on the isomerization of methyl cis-2-pentenoate, methyl cis-2,4-dimethyl-2-pentenoate, and methyl cis-2-methyl-2-pentenoate to the corresponding 3-pentenoates suggest that the 1,5-hydrogen transfer mechanism could well be general for the equilibration of α,β- and β,γ-unsaturated esters.An isopropyl group cis to a methyl or a carbomethoxy group on a double bond is shown by nuclear magnetic resonance to prefer a conformation with the methyls of the isopropyl group held away from the methyl or carbomethoxy group. A cis hydrogen does not restrict the conformation of the isopropyl group.

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