Theoretical assessment of antioxidant property of polyproponoid and its derivatives

Derivatives of parent molecules possess similar structural activity which makes them to be the topic of equal interest. In the present work, a naturally occurring acid eugenol and its co derivatives allyl-2-methoxy-4-nitrophenol and 5-Allyl-3-nitrobenzene-1,2-diol are theoretically investigated for...

Full description

Saved in:
Bibliographic Details
Published in:Structural chemistry 2020-06, Vol.31 (3), p.1089-1094
Main Authors: Anbazhakan, K., Sadasivam, K., Praveena, R., Salgado, Guillermo, Cardona, Wilson, Mitnik, Daniel Glossman, Gerli, Lorena
Format: Article
Language:English
Subjects:
Antioxidants
Chemistry
Chemistry and Materials Science
Computer Applications in Chemistry
Density functional theory
Derivatives
Molecular orbitals
Nitrobenzene
Nitrophenol
Optimization
Original Research
Physical Chemistry
Scavenging
Theoretical and Computational Chemistry
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:Derivatives of parent molecules possess similar structural activity which makes them to be the topic of equal interest. In the present work, a naturally occurring acid eugenol and its co derivatives allyl-2-methoxy-4-nitrophenol and 5-Allyl-3-nitrobenzene-1,2-diol are theoretically investigated for their antioxidant role using density functional theory (DFT). Becke’s exchange correlation functional B3LYP and Minnesota functional M062X along with the basis set 6-311++G(d,p) are used to investigate the structural property through geometry optimization, frontier molecular orbital analysis, electrostatic potential analysis, and molecular descriptive parameters. Electron donating capability of the molecules is analyzed using frontier molecular orbital analysis and molecular descriptors. Molecular surface potential analysis facilitated to locate highest and lowest potential regions in these molecules. Hydrogen atom abstraction property (radical scavenging property) of the molecules is studied with the help of hydrogen atom transfer mechanism.
ISSN:1040-0400
1572-9001
DOI:10.1007/s11224-019-01475-x