| Title | Exploring a possible way to synthesize novel better antioxidants based on vitamin E: A DFT study |
| Authors | Chen, Weijun Song, Jirong Guo, Ping Cao, Wei Bian, Jiang |
| Affiliation | NW Univ Xian, Dept Chem Engn, Xian 710069, Peoples R China. NW Univ Xian, Dept Phys, Xian 710069, Peoples R China. Peking Univ, Coll Chem & Mol Engn, State Key Lab Rare Earth Mat Chem & Applicat, Beijing 100871, Peoples R China. |
| Keywords | vitamin E DFT method antioxidant H BOND STRENGTH ALPHA-TOCOPHEROL PHENOLIC ANTIOXIDANTS RADICALS ANALOGS 1-THIO-ALPHA-TOCOPHEROL CHAIN |
| Issue Date | 2006 |
| Publisher | 生物有机化学与医药化学通讯 |
| Citation | BIOORGANIC & MEDICINAL CHEMISTRY LETTERS.2006,16,(22),5874-5877. |
| Abstract | The promoting effect of heterocyclic ring and heteroatom on the antioxidant properties of vitamin E has been investigated systemically by using density functional theory. The calculated results show that the heteroatom plays a more important role in promoting the antioxidant properties than the heterocyclic ring, indicating that replacing O atom by S or Se is impossible to synthesize the novel better antioxidants. Furthermore, the bond dissociation enthalpy (BDE) and ionization potential (IP) of the corresponding molecules are decreased dramatically when the O atom is replaced by NH. In addition, the calculated results also reveal that reducing the atom number of heterocyclic ring is an ideal way to synthesize novel antioxidants with better antioxidant activity than vitamin E. (c) 2006 Elsevier Ltd. All rights reserved. |
| URI | http://hdl.handle.net/20.500.11897/251282 |
| ISSN | 0960-894X |
| DOI | 10.1016/j.bmcl.2006.08.063 |
| Indexed | SCI(E) |
| Appears in Collections: | å å¦ä¸ å å å·¥ç¨ å¦é ¢ 稀土材料化学与应用国家重点实验室 |
