Journal
BIOORGANIC & MEDICINAL CHEMISTRY LETTERS
Volume 14, Issue 10, Pages 2609-2611Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.bmcl.2004.02.006
Keywords
thiaflavans; flavonoids; DPPH radical; O-H bond dissociation enthalpy; DFT method; substituent effect
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The O-H bond dissociation enthalpies (BDEs) of 4-thiaflavans were calculated by a combined density functional theory method (RO)B3LYP/6-311 + G(2d,2p)//AM1/AM1. The calculated BDEs not only gave a reasonable explanation on the DPPH radical-scavenging activity difference of 4-thiaflavans, but also revealed the unexpected role of 5-OH in enhancing the antioxidant activity of A-ring. (C) 2004 Elsevier Ltd. All rights reserved.
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