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http://dx.doi.org/10.5012/bkcs.2012.33.10.3343

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)
Publication Information
Bulletin of the Korean Chemical Society / v.33, no.10, 2012 , pp. 3343-3348 More about this Journal
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
Vitamin E; DFT; HOMO; BDE; Antioxidant mechanisms;
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