@article{APS8985,
author = {Shan-Lin Liu and Jia-Hu Pan and Dong-Yun Shi and Kai-Xian Chen and Qin-Mi Wang and Shi-Ming Chen and Xiao-Min Yan},
title = {Relationship between structure and anti-oxidation of tocopherol with molecular orbit theory},
journal = {Acta Pharmacologica Sinica},
volume = {19},
number = {6},
year = {2016},
keywords = {},
abstract = {AIM: 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. CONCLUSION: The molecular orbit (MO) theory and the quantum chemical parameters can be used to analyze the anti-oxidation of phenol compounds with different structures.},
issn = {1745-7254}, url = {http://www.chinaphar.com/article/view/8985}
}