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DFT/B3LYP Study to Investigate the Possible Ways for the Synthesize of Antioxidants with High Efficiency Based on Vitamin E
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  • DFT/B3LYP Study to Investigate the Possible Ways for the Synthesize of Antioxidants with High Efficiency Based on Vitamin E
  • DFT/B3LYP Study to Investigate the Possible Ways for the Synthesize of Antioxidants with High Efficiency Based on Vitamin E
저자명
Najafi. Meysam,Najafi. Mohammad,Najafi. Houshang
간행물명
Bulletin of the Korean Chemical Society
권/호정보
2012년|33권 10호|pp.3343-3348 (6 pages)
발행정보
대한화학회
파일정보
정기간행물|ENG|
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이 논문은 한국과학기술정보연구원과 논문 연계를 통해 무료로 제공되는 원문입니다.
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기타언어초록

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.