title: Relationship between structure and anti-oxidation of tocopherol with molecular orbit theory.
abstract: OBJECTIVE
  To explore the relationship between different structures of tocopherol (Toc) and some phenol compounds and their anti-oxidative activities.
  
  
  METHODS
  Use the ab initio calculation of molecular mechanics and quantum chemistry.
  
  
  RESULTS
  The anti-oxidation of Toc was related to the ability to release active hydrogen, i.e., related to the O-H electron populations, frontier orbital energy (au), and the decreased amount of energy at the reaction ending stage. The order of hydroxyl O-H electron populations in different Toc model molecules were alpha < gamma < or = beta < delta, which was consistent with their anti-oxidation reported.
  
  
  CONCLUSIONS
  The molecular orbit (MO) theory and the quantum chemical parameters can be used to analyze the anti-oxidation of phenol compounds with different structures.
authors.affiliation: Department of Biochemistry, Shanghai Medical University, China. slliu@shmu.edu.cn
authors.forename: S L
authors.initials: SL
authors.lastname: Liu
authors.forename: J H
authors.initials: JH
authors.lastname: Pan
authors.forename: D Y
authors.initials: DY
authors.lastname: Shi
authors.forename: K X
authors.initials: KX
authors.lastname: Chen
authors.forename: Q M
authors.initials: QM
authors.lastname: Wang
authors.forename: S M
authors.initials: SM
authors.lastname: Chen
authors.forename: X M
authors.initials: XM
authors.lastname: Yan
mesh_terms: D000975:Antioxidants; D008958:Models, Molecular; D015394:Molecular Structure; D013329:Structure-Activity Relationship; D014810:Vitamin E / Q000737:chemistry* / Q000145:classification
chemical_list: D000975:Antioxidants; D014810:Vitamin E