Is HOMO Energy Level a Good Parameter to Characterize Antioxidant Activity

作     者：Hong Yu ZHANG De Zhan CHEN 

作者机构：Department of Biological and Chemical EngineeringZibo UniversityZibo 255091 Department of ChemistryShandong Teachers'UniversityJinan 250014 

出 版 物：《Chinese Chemical Letters》 (中国化学快报（英文版）)

年 卷 期：2000年第11卷第8期

页      面：727-730页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 08[工学] 0817[工学-化学工程与技术] 070303[理学-有机化学] 0703[理学-化学] 

主　　题：AM1 antioxidant free radical HOMO energy level O-H bond dissociation energy structure-activity relationship 

摘      要：Semiempirical quantum chemical method AM1 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 (1gks) 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 (1gk(3)/k(1)) 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.