| Theoretical Elucidation on Different Lipid-Oxidation Potentials of Aminoxyl Antioxidants |
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| 作者姓名： | 王兰芬 张红雨 |
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| 作者单位： | [1]LaboratoryforComputationalBiology,ShandongProvincialResearchCenterforBioinformaticEngineeringandTechnique,ShandongUniversityofTechnology,Zibo,Shandong255049,China [2]DepartmentofChemistry,ShandongNormalUniversity,Jinan,Shandong250014,China |
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| 基金项目： | ProjectsupportedbytheNationalNaturalScienceFoundationofChina (No .3 0 10 0 0 3 5 ) |
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| 摘 要： | To elucidate the different lipid-oxidation potentials of aminoxyl antioxidants, a kind of combined density functional theory (DFT) method was employed to calculate C-H bond dissociation enthalpies (BDEs) of a model linoleic acid (LH) and O-H BDEs of hydrogenated aminoxyls. The higher the O-H BDE is, the more potent the amlnoxyl to abstract the H-atom from LH and the stronger the LH-oxidation potential. Accordingly,the prooxidant activity differences of amlnoxyls were elucidated by the different O--H BDEs of hydrogenated amlnoxyls, which were further clarified in terms of distinct electronic effects of the substituents.
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| 关 键 词： | 脂类氧化 氨基木糖 抗氧化剂 密度泛函理论 H-提取反应 O-H键 分解焓 |
Theoretical Elucidation on Different Lipid-Oxidation Potentials of Aminoxyl Antioxidants |
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| WANG,Lan-Fen a,b ZHANG,Hong-Yu,a a Laboratory for Computational Biology,Shandong Provincial Research Center for Bioinformatic Engineering and Technique,Shandong University of Technology,Zibo,Shandong ,China b.Theoretical Elucidation on Different Lipid-Oxidation Potentials of Aminoxyl Antioxidants[J].Chinese Journal of Chemistry,2003,21(12):1669-1672. |
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| Authors: | WANG Lan-Fen a b ZHANG Hong-Yu a a Laboratory for Computational Biology Shandong Provincial Research Center for Bioinformatic Engineering and Technique Shandong University of Technology Zibo Shandong China b |
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| Institution: | WANG,Lan-Fen a,b ZHANG,Hong-Yu,a a Laboratory for Computational Biology,Shandong Provincial Research Center for Bioinformatic Engineering and Technique,Shandong University of Technology,Zibo,Shandong 255049,China b Department of Chemistry,Shandong Normal University,Jinan,Shandong 250014,China |
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| Abstract: | To elucidate the different lipid‐oxidation potentials of aminoxyl antioxidants, a kind of combined density functional theory (DFT) method was employed to calculate C? H bond dissociation enthalpies (BDEs) of a model linoleic acid (LH) and O? H BDEs of hydrogenated aminoxyls. The higher the O? H BDE is, the more potent the aminoxyl to abstract the H‐atom from LH and the stronger the LH‐oxidation potential. Accordingly, the prooxidant activity differences of aminoxyls were elucidated by the different O? H BDEs of hydrogenated aminoxyls, which were further clarified in terms of distinct electronic effects of the substituents. |
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| Keywords: | AM1 aminoxyl antioxidant density functional theory H‐abstraction reaction lipid oxidation O?H bond dissociation enthalpy |
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