YIC-IR  > 海岸带生物学与生物资源保护实验室
罗布麻中5种黄酮化合物抗氧化活性DFT研究
Alternative TitleDensity Functional Theory Study on Antioxidation Activity of Five Flavones From Apocynum venetum
耿佳琳; 焦玉苗; 焉炳飞; 方圣涛; 李文佐; 李文佐,烟台大学 化学化工学院,E-mail:liwenzuo2004@126.com
2015-12-28
Source Publication当代化工
ISSN1671-0460
Volume44Issue:12Pages:2763-2765
Contribution Rank烟台大学化学化工学院;中国科学院烟台海岸带研究所;
Abstract采用B3LYP方法在6-311+G(2d,p)基组水平上,对罗布麻中分离得到的5种黄酮类化合物plumbocatechin A(I)、甲雷杜辛(II)、表儿茶素(III)、山奈酚(IV)和槲皮素(V)进行了密度泛函(DFT)理论研究,从5个黄酮分子的几何结构、羟基氢原子的NBO电荷、最低空轨道(LUMO)能量、最高占据轨道(HOMO)能量和最低空轨道与最高占据轨道能级差ΔE(LUMO-HOMO)方面评价了5种罗布麻黄酮类化合物抗氧化活性。结果表明,5种黄酮类化合物的抗氧化能力大小为:山奈酚>槲皮素>甲雷杜辛>plumbocatechin A>表儿茶素。
Other AbstractFive flavonoids compounds from Apocynum venetum, including plumbocatechin A (I), 8-O-methylretusin (II), epicatechin (III), kaempferol (IV) and quercetin (V), were studied by using DFT (Density Functional Theory) B3LYP method and 6-311G+(2d, p) basis set. The antioxidant properties of the five flavonoids were investigated in detail though their molecular geometry, the NBO charges on geometry hydrogen atoms, the energies of the lowest unoccupied molecular orbital (LUMO), the energies of the highest occupied molecular orbital (HOMO), and the energy gap between LUMO and HOMO (ΔE(LUMO-HOMO)). As a result, the antioxidant ability order of the five flavonoids compounds is as follows:kaempferol > quercetin > 8-O-methylretusin > plumbocatechin A > epicatechin.
Keyword罗布麻 黄酮类化合物 密度泛函 抗氧化活性
Department海岸带生物学与生物资源利用所重点实验室
DOI10.3969/j.issn.1671-0460.2015.12.010
Funding Organization烟台大学大学生科技创新基金项目(140511) ; 烟台大学研究生科技创新基金资助(YJSZ201411)
Indexed By其他
Subtype期刊论文
Language中文
Citation statistics
Document Type期刊论文
Identifierhttp://ir.yic.ac.cn/handle/133337/17249
Collection海岸带生物学与生物资源保护实验室
Corresponding Author李文佐,烟台大学 化学化工学院,E-mail:liwenzuo2004@126.com
Affiliation1.烟台大学化学化工学院
2.中国科学院烟台海岸带研究所
Recommended Citation
GB/T 7714
耿佳琳,焦玉苗,焉炳飞,等. 罗布麻中5种黄酮化合物抗氧化活性DFT研究[J]. 当代化工,2015,44(12):2763-2765.
APA 耿佳琳,焦玉苗,焉炳飞,方圣涛,李文佐,&李文佐,烟台大学 化学化工学院,E-mail:liwenzuo2004@126.com.(2015).罗布麻中5种黄酮化合物抗氧化活性DFT研究.当代化工,44(12),2763-2765.
MLA 耿佳琳,et al."罗布麻中5种黄酮化合物抗氧化活性DFT研究".当代化工 44.12(2015):2763-2765.
Files in This Item: Download All
File Name/Size DocType Version Access License
罗布麻中5种黄酮化合物抗氧化活性DFT研(4668KB) 开放获取CC BY-NC-SAView Download
Related Services
Recommend this item
Bookmark
Usage statistics
Export to Endnote
Google Scholar
Similar articles in Google Scholar
[耿佳琳]'s Articles
[焦玉苗]'s Articles
[焉炳飞]'s Articles
Baidu academic
Similar articles in Baidu academic
[耿佳琳]'s Articles
[焦玉苗]'s Articles
[焉炳飞]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[耿佳琳]'s Articles
[焦玉苗]'s Articles
[焉炳飞]'s Articles
Terms of Use
No data!
Social Bookmark/Share
File name: 罗布麻中5种黄酮化合物抗氧化活性DFT研究.pdf
Format: Adobe PDF
All comments (0)
No comment.
 

Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.