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Article: Liquid-Phase Theoretical Antioxidant Activity Trend of Some Cinnamic Acid Antioxidants
- Article from:
- JAOCS, Journal of the American Oil Chemists' Society
- Article date:
- August 1, 2004
- Author:
CopyrightCopyright AOCS Press Aug 2004. Provided by ProQuest LLC. (Hide copyright information)
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ABSTRACT:
The trend in antioxidant activity of four cinnamic acid antioxidants, derived on the basis of their liquid-phase phenolic O-H bond dissociation enthalpies, is determined theoretically, with the aid of the polarizable continuum model at the density functional theory level. Three solvents, differing in their hydrogen-bonding ability and polarity-n-heptane, acetonitrile, and ethanol-were used to model different environmental situations. The trends in solution-phase antioxidant activity appeared different in each solvent; still, the theoretical antioxidant activity trend derived in n-heptane was in excellent agreement with the experimental one in the lipid systems and the gas-phase ...