Paper Title:
Theoretical Study on the Antioxidant Activity of Alkannin and its Derivatives
  Abstract

The structural and electronic properties of alkannin and its derivatives and their radicals were investigated at density functional level. It turned out that the presence of the dihydroxy functionality increases the radical stability through hydrogen bond formation and favors hydrogen atom abstraction. The introduction of electron-donating groups for the molecules increases the activities of antioxidants. Moreover, alkannin and its derivatives appear to be good candidates for the one-electron-transfer mechanism. Their extended electronic delocalization between adjacent rings determines low ionization potential (IP) values, and it can be further improved by the introduction of the electron-donating groups for the molecules.

  Info
Periodical
Chapter
Chapter 3: Chemical and Biomedical Engineering
Edited by
Honghua Tan
Pages
1056-1062
DOI
10.4028/www.scientific.net/AMM.138-139.1056
Citation
R. F. Jin, "Theoretical Study on the Antioxidant Activity of Alkannin and its Derivatives", Applied Mechanics and Materials, Vols. 138-139, pp. 1056-1062, 2012
Online since
November 2011
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Price
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