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| 荷叶中黄酮类化合物的缓蚀性理论研究 | |
| 引用本文： | 刘先铝,向庆,陈海燕,曹静娜,秦勇.荷叶中黄酮类化合物的缓蚀性理论研究[J].广州化工,2011,39(12):20-23. |
| 作者姓名： | 刘先铝 向庆 陈海燕 曹静娜 秦勇 |
| 作者单位： | 1. 重庆大学化学化工学院,重庆,400044 2. 重庆大学建筑城规学院,重庆,400044 3. 重庆市公安消防总队水上支队,重庆,401147 |
| 摘 要： | 用DFT中的B3LYP方法,在3-21G和6-311G水平上,研究荷叶黄酮类分子的分子结构及电子结构,并用Fukui指数分析活性。综合结论：槲皮素3-O-D-吡喃木糖基（1→2）-β-D-吡喃半乳糖苷、异鼠李素、槲皮素-3-丙酯、紫云英苷、山奈酚和异鼠李素-3-O-β-D-葡萄糖苷与金属吸附作用较强。Fukui指数表明：分子的亲核进攻和亲电进攻点主要位于羰基氧原子和与独立苯环连接的羟基氧原子上。 |
| 关 键 词： | 荷叶 密度泛函理论 缓蚀性能 |
Theory Study about Inhibition of Flavonoids in Lotus Leaf |
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| LIU Xian-lv,XIANG Qing,CHEN Hai-yan,CAO Jing-na,QIN Yong.Theory Study about Inhibition of Flavonoids in Lotus Leaf[J].GuangZhou Chemical Industry and Technology,2011,39(12):20-23. | |
| Authors: | LIU Xian-lv XIANG Qing CHEN Hai-yan CAO Jing-na QIN Yong |
| Affiliation: | 1 College of Chemistry and Chemical Engineering Chongqing University,Chongqing 400044;2 College of Architecture Urban Planning,Chongqing University,Chongqing 400044;3 Water Detachment of Police Fire Department Chongqing,Chongqing 401147,China) |
| Abstract: | With Density Functional Theory（DFT） B3LYP method,at 3-21G and 6-311G level,the molecular structure and electronic structure of the flavonoids in lotus leaf were studied and active sites with the Fukui index were analyzed.The general results showed that Quercetin 3-OD-xylopyranosyl（1→2）-β-D-pyran-galactosidase,isorhamnetin,quercetin-3-propyl astragalin,Kaempferol and isorhamnetin-3-O-β-D-glucoside had geater adsorption capacity with metal.Fukui index analysis showed that the molecular nucleophilic attack and electrophilic attack point were main on the carbonyl oxygen atom and the independent hydroxyl oxygen atom which connected with the benzene ring. |
| Keywords: | lotus leaf DFT inhibition performance |
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