Theoretical assessment of antioxidant property of polyproponoid and its derivatives

K. Anbazhakan, K. Sadasivam, R. Praveena, Guillermo Salgado, Wilson Cardona, Daniel Glossman Mitnik, Lorena Gerli

Research output: Contribution to journalArticlepeer-review

1 Citation (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)1089-1094
Number of pages6
JournalStructural Chemistry
Volume31
Issue number3
DOIs
Publication statusAccepted/In press - 1 Jan 2020

Keywords

  • Antioxidant activity
  • Density functional theory
  • Eugenol derivatives

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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