荷叶提取液中生物碱的缓蚀性理论研究  

Theory Study about Inhibition of Alkaloids in Lotus Leaf Extraction

作　　者：秦勇[1] 刘先铝[2] 曹静娜[3] 向庆[2] 白晓燕[2] 

机构地区：[1]重庆市公安消防总队水上支队,重庆401147 [2]重庆大学化学化工学院,重庆400044 [3]重庆大学建筑城规学院,重庆400044

出　　处：《广州化工》2011年第14期21-24,50,共5页GuangZhou Chemical Industry

摘　　要：用密度泛函理论中的B3LYP方法,在3-21G和6-311G基组水平上,系统研究荷叶中生物碱的缓蚀性能。结果表明:鹅掌揪碱>去氢荷叶碱>睡莲碱>去氢番荔枝碱>去氢莲碱,它们静电势分布于环平面,硬度较小,能隙较小,电子转移数较高,同时电负性和亲电性值也小,对于吸附位,带酮基的分子的静电势主要集中在酮基氧原子上。With Density Functional Theory B3LYP method, on the basis of 3 -21G and 6 -311G, the inhibitive performance of the alkaloids in lotus leaf was studied. The results showed liriodenine 〉 dehydeonuciferine 〉 nelumnucine 〉 dehydroanonaine 〉 dehydroroemerine. The electrostatic potential was on the ring plane, smaller hardness, smaller gap, higher number of electron transfer, smaller electronegativity and electrophilicity values was also small, and for the adsorp- tion site, electrostatic potential mainly concentrated in the keto oxygen atom.

关 键 词：荷叶 密度泛函理论 缓蚀性能 

分 类 号：O629.3[理学—有机化学]