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Relationship between structure and anti-oxidation of tocopherol with molecular orbit theory
1Department of Biochemistry, Shanghai Medical University, China. slliu@shmu.edu.cn
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.