Bulletin of the Korean Chemical Society

Korean Chemical Society (대한화학회)
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DFT/B3LYP Study to Investigate the Possible Ways for the Synthesize of Antioxidants with High Efficiency Based on Vitamin E

  • Najafi, Meysam (Department of Physiology, Faculty of Medicine, Kermanshah University of Medical Sciences) ;
  • Najafi, Mohammad (Department of Physiology, Faculty of Medicine, Kermanshah University of Medical Sciences) ;
  • Najafi, Houshang (Department of Physiology, Faculty of Medicine, Kermanshah University of Medical Sciences)
  • Received : 2012.05.14
  • Accepted : 2012.07.16
  • Published : 2012.10.20
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Abstract

The possible ways for increasing the antioxidant properties of vitamin E have been investigated with density function theory. The effect of replacing three methyl groups of vitamin E with various substituents such as electron donating and electron withdrawing groups on the antioxidant properties of vitamin E were investigated. Also the effects of the reducing the number of atoms in the heterocyclic ring and replacing the oxygen heteroatom with other heteroatoms on the antioxidant properties of vitamin E were investigated. The novel structures that obtained from replacing methyl groups with substituents such as $NH_2$, OH, COOH and NHMe have greater antioxidant activity than vitamin E. Obtained results reveal that novel structure that obtained with replacing O with NH hetroatom would be a better antioxidant than vitamin E. The results reveal that reducing the number of atoms in the heterocyclic ring is a better way to synthesize novel antioxidants.

Keywords

References

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