Citation: Hong Yu ZHANG, De Zhan CHEN. Is HOMO Energy Level a Good Parameter to Characterize Antioxidant Activity[J]. Chinese Chemical Letters, ;2000, 11(8): 727-730. shu

Is HOMO Energy Level a Good Parameter to Characterize Antioxidant Activity

Hong Yu ZHANG ^a ,
De Zhan CHEN ^b

a Department of Biological and Chemical Engineering Zibo University, Zibo 255091;
b Department of Chemistry, Shandong Teachers'University, Jinan 250014

Received Date: 24 January 2000

Semiempirical quantum chemical method AMI was employed to calculate the highest occupied molecular orbital (HOMO) energy levels (E_HOMO) for various types of antioxidants. It was verified that the correlation between logarithm of free radical scavenging rate constants (lgks) and E_HOMO substantially arises from the correlation between E_HOMO and O-H bond dissociation energies (BDE) of antioxidants. Furthermore, E_HOMO were poorly correlated with the logarithm of relative free radical scavenging rate constants (lgk₃/k₁) for various types of antioxidants that possess complex structures (r=0.5602). So in a broad sense, E_HOMO was not an appropriate parameter to characterize the free radical scavenging activity of antioxidants.
- AMI,
- antioxidant,
- free radical,
- HOMO energy level,
- O-H bond dissociation energy,
- structure-activity relationship
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