title: Exploring a possible way to synthesize novel better antioxidants based on vitamin E: a DFT study.
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.
authors.affiliation: Department of Chemical Engineering, Northwest University, Xi'an 710069, China. chenwj@nwu.edu.cn
authors.forename: Weijun
authors.initials: W
authors.lastname: Chen
authors.forename: Jirong
authors.initials: J
authors.lastname: Song
authors.forename: Ping
authors.initials: P
authors.lastname: Guo
authors.forename: Wei
authors.initials: W
authors.lastname: Cao
authors.forename: Jiang
authors.initials: J
authors.lastname: Bian
mesh_terms: D000588:Amines / Q000737:chemistry; D000975:Antioxidants / Q000138:chemical synthesis* / Q000494:pharmacology*; D015195:Drug Design; D006571:Heterocyclic Compounds / Q000737:chemistry; D007477:Ions / Q000737:chemistry; D010100:Oxygen / Q000737:chemistry; D012643:Selenium / Q000737:chemistry; D013329:Structure-Activity Relationship; D013455:Sulfur / Q000737:chemistry; D013816:Thermodynamics; D014810:Vitamin E / Q000138:chemical synthesis* / Q000494:pharmacology*
chemical_list: D000588:Amines; D000975:Antioxidants; D006571:Heterocyclic Compounds; D007477:Ions; D014810:Vitamin E; D013455:Sulfur; D012643:Selenium; D010100:Oxygen