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An Electronic Study of Tocopherol-Ring Regioisomers as Antioxidants

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Abstract:

The electronic structures study have been used in the classification of tocopherol-rings regiosiomers as antioxidants by quantum chemistry calculations using DFT methods at the B3LYP/6-31G* level of theory. The HOMO, ionization potential, stabilization energies, and spin density distribution calculations were performed for radical formed by electron or hydrogen abstraction from the phenolic hydroxyl groups at the para-, meta- or ortho-positions. These values are related with HOMO and MEPs for antioxidant regioisomers classification. Our results shown that para-regioisomer is more nucleophilic compounds by electron transfer and more reactive molecule by hydrogen donating, followed by ortho-, and meta-regioisomers.

Keywords: ANTIOXIDANT; DFT; ELECTRONIC PROPERTIES; REGIOISOMERS; SAR; TOCOPHEROL

Document Type: Research Article

DOI: http://dx.doi.org/10.1166/jctn.2011.1926

Publication date: October 1, 2011

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  • Journal of Computational and Theoretical Nanoscience is an international peer-reviewed journal with a wide-ranging coverage, consolidates research activities in all aspects of computational and theoretical nanoscience into a single reference source. This journal offers scientists and engineers peer-reviewed research papers in all aspects of computational and theoretical nanoscience and nanotechnology in chemistry, physics, materials science, engineering and biology to publish original full papers and timely state-of-the-art reviews and short communications encompassing the fundamental and applied research.
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