Original Article

Relationship between structure and anti-oxidation of tocopherol with molecular orbit theory

Shan-Lin Liu, Jia-Hu Pan, Dong-Yun Shi, Kai-Xian Chen, Qin-Mi Wang, Shi-Ming Chen, Xiao-Min Yan

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.
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