3 research outputs found
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 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 thesemolecules.Hydrogen atomabstraction property (radical scavenging property) of the molecules is studied with the help of
hydrogen atom transfer mechanism