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Abstract
The geometries and spin density distribution of phenolic radicals are investigated by density functional theory (DFT) at the B3LYP level. Rusults are indicated that spin density distribution of phenolic radicals is high at the O and C (para) positions. The stabilization of the free radical responds to the decrease of the highest spin density (HSD) at a position of structure radical and enhances antioxidant (radical scavenging) activity. Calculated Highest Spin Density values (HSDs) are in good agreement with experimental cites, thereby estimating of scavenging activity of neutral molecules can be used, especially phenolic antioxidants.
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Article Details
Issue: Vol 10 No 12 (2007)
Page No.: 57-68
Published: Dec 15, 2007
Section: Article
DOI: https://doi.org/10.32508/stdj.v10i12.2855
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Copyright: The Authors. This is an open access article distributed under the terms of the Creative Commons Attribution License CC-BY 4.0., which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited.
How to Cite
Thanh Quan, P., Thanh Hung, L., & Ha Thai, T. (2007). ESTIMATION OF SCAVENGING ACTIVITY OF PHENOLIC COMPOUNDS BY CALCULATING SPIN DENSITY DISTRIBUTION. Science and Technology Development Journal, 10(12), 57-68. https://doi.org/https://doi.org/10.32508/stdj.v10i12.2855
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