Relationship between structure and anti-oxidation of tocopherol with molecular orbit theory.
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.
Liu
S L
SL
Department of Biochemistry, Shanghai Medical University, China. slliu@shmu.edu.cn
Pan
J H
JH
Shi
D Y
DY
Chen
K X
KX
Wang
Q M
QM
Chen
S M
SM
Yan
X M
XM
D000975:Antioxidants; D008958:Models, Molecular; D015394:Molecular Structure; D013329:Structure-Activity Relationship; D014810:Vitamin E / Q000737:chemistry* / Q000145:classification
D000975:Antioxidants; D014810:Vitamin E