DFT/B3LYP Study to Investigate the Possible Ways for the Synthesize of Antioxidants with High Efficiency Based on Vitamin E

Meysam Najafi, Mohammad Najafi, Houshang Najafi
2012 Bulletin of the Korean Chemical Society (Print)  
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
more » ... dant 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.
doi:10.5012/bkcs.2012.33.10.3343 fatcat:arrictzddze6rabf7tpri4ltsa