靛蓝与异构体靛玉红的量子化学研究  

Theoretical Study of Indigo and its Isomer

作　　者：王艳[1] 刘玉明[1] 杨明[2] 梁晓琴[3] 

机构地区：[1]四川大学化学学院,成都610064 [2]成都中医药大学,成都610081 [3]四川师范大学化学学院,成都610066

出　　处：《四川大学学报（自然科学版）》2004年第1期143-147,共5页Journal of Sichuan University(Natural Science Edition)

摘　　要：靛蓝与靛玉红是青黛的主要成分,也是同分异构体,但是它们的理化性质和生物活性却显示出明显的差异.作者选用B3LYP的方法,基组为6 31G ,优化了这两种同分异构体的几何构型,得到了两者之间的异构化能.进行了集居数分析、自然键轨道(NBO)分析、成键轨道分析及振动光谱分析.通过计算得知,靛蓝分子与靛玉红分子的所有原子均处于同一平面,两个分子都是由碳骨架及环上的氮原子参与的大的π共轭体系构成,环上存在很强的离域.分子内存在较强的氢键,氢键与环上的碳碳键形成六元或七元环,使分子的各原子保持与吲哚环在同一平面并使分子的稳定性增加.Indigo and indirubin are isomer but they have different physical and chemical feature and biologic activity. Optimize the geometric structure using B3LYP method with the basis sets 6-31G*,the result of the energy of isomerization is obtained. Population,vibrational frequency,bonding behavior and NBO analysis are performed. According to the results,all atoms of indigo and indirubin are coplanar ,the two molecules are constituted by a π conjugative system except hydrogen atoms. There are also hydrogen bonds in the two molecules,which make the two molecules more stable.

关 键 词：靛蓝 靛玉红 B3LYP 共轭体系 氢键 

分 类 号：O641.12[理学—物理化学]