| 三种黑米花色苷自由基清除能力的理论评价 |
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| 引用本文： | 吕镇城,彭永宏. 三种黑米花色苷自由基清除能力的理论评价[J]. 天然产物研究与开发, 2005, 17(6): 688-690 |
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| 作者姓名： | 吕镇城 彭永宏 |
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| 作者单位： | 华南师范大学生命科学学院,广东省植物发育生物工程重点实验室,广州,510631 |
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| 基金项目： | The project was financially supported by the Guangdong Provincial Natural Science Foundaticn of China （003062）; Guangdong Provincial Science and Technology Planning Projects of China （2003C20406）. |
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| 摘 要： | 用一种组合的密度泛函理论方法计算了三种黑米花色苷的O-H键解离焓和电离势，以此作为理论指标评价其自由基清除能力。计算结果发现花色苷的电离势和总抗氧化能力存在良好的线性关系，提示电离势表征的质子转移伴随电子转移的反应机制在清除自由基的过程中发挥着重要作用。
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| 关 键 词： | 黑米花色苷 自由基清除能力 O-H键解离焓 电离势 |
| 收稿时间： | 2005-06-03 |
| 修稿时间： | 2005-06-11 |
A Theoretical Elucidation on Radical-Scavenging Activity of Three Anthocyanins in Black Rice |
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| LV Zhen-cheng,PENG Yong-hong. A Theoretical Elucidation on Radical-Scavenging Activity of Three Anthocyanins in Black Rice[J]. Natural Product Research and Development, 2005, 17(6): 688-690 |
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| Authors: | LV Zhen-cheng PENG Yong-hong |
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| Affiliation: | College of Life Science, Guangdong Key lab of Biotechnologyfor Plant Development, South China Normal University, Guangzhou 510631, China |
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| Abstract: | To investigate the difference in the radical-scavenging-activity of three anthocyanins,i.e.Cyaniding-3-glucoside,Cyaniding-3,5-diglucoside and Pelargonidin-3,5-diglucoside,the O-H bond dissociation enthalpy (BDE) and ionization potential (IP) were calculated by a combined density functional theory (DFT) method B3LYP/6-31G(d)//AM1.It was found that there is a high linear coefficient between IP and total antioxidant capacities (TAC),implying that proton-coupled electron-transfer mechanism is preferred in the radical-scavenging process. |
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| Keywords: | anthocyanins radical-scavenging activity DFT calculations O-H bond dissociation enthalpy ionization potential |
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