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The free radical scavenging activity of lespedezacoumestan toward ˙OH radical: a quantum chemical and computational kinetics study

Bayat, A ; Sharif University of Technology | 2018

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  1. Type of Document: Article
  2. DOI: 10.1002/poc.3755
  3. Publisher: John Wiley and Sons Ltd , 2018
  4. Abstract:
  5. The free radical activity of lespedezacoumestan was investigated toward hydroxyl (˙OH) radical in polar and nonpolar media using density functional theory. Four reaction mechanisms including radical adduct formation, hydrogen atom transfer, sequential single electron-proton transfer (SET-PT), and sequential proton loss electron transfer were considered. The rate constants and branching ratio for all possible sites of reaction were calculated and reported for the first time. According to the obtained results, lespedezacoumestan reacts faster with ˙OH radical in aqueous solution than in nonpolar media. Also, lespedezacoumestan is an excellent ˙OH radical scavenger regardless of the environment polarity. Copyright © 2017 John Wiley & Sons, Ltd
  6. Keywords:
  7. Antioxidant ; Mechanism of reaction ; Antioxidants ; Atoms ; Computation theory ; Density functional theory ; Free radical reactions ; Quantum chemistry ; Rate constants ; Scavenging ; Solutions ; Transients ; Computational kinetics ; Environment polarity ; Free radical scavenging activity ; Free-radical activity ; Hydrogen-atom transfer ; Kinetic data ; Lespedezacoumestan ; Reaction mechanism ; Free radicals
  8. Source: Journal of Physical Organic Chemistry ; Volume 31, Issue 2 , February , 2018 ; 08943230 (ISSN)
  9. URL: https://onlinelibrary.wiley.com/doi/full/10.1002/poc.3755