1,1′-联萘-2,2′-二胺的结构和外消旋机理的DFT研究 |
| |
引用本文: | 笪良国,王凤武,赵星.1,1′-联萘-2,2′-二胺的结构和外消旋机理的DFT研究[J].化学研究与应用,2010,22(4). |
| |
作者姓名: | 笪良国 王凤武 赵星 |
| |
作者单位: | 1. 淮南师范学院化学与化工系,安徽,淮南,232001;中国科学技术大学化学物理系,安徽,合肥,230026 2. 淮南师范学院化学与化工系,安徽,淮南,232001 |
| |
基金项目: | 安徽高校省级优秀青年人才基金,淮南师范学院科研基金 |
| |
摘 要: | 运用电子密度泛函理论(DFT)研究了1,1′-联萘-2,2′-二胺光学构象的稳定性、消旋异构化过程及机理。研究表明:2,2′-BINAM有三种稳定构型,每一种构型都有两个镜面对映异构体。2,2′-BINAM的异构化有两种类型:一是氨基围绕离域大π键所在平面进行翻转;另一是两个萘环围绕C1-C1′键进行旋转。
|
关 键 词: | 密度泛函理论 1'-联萘-2 2'-二胺 外消旋作用 |
DFT Study on the structure and racemization mechanism of 1,1'-Binaphthyl-2,2'-diamine |
| |
Abstract: | Density functional theory(DFT) had been applied to study the ground state geometries and isomerization processes of 1,1'-binaphthyl-2,2'-diamine.Three isomers for 2,2'-BINAM were identified,each of them had two enantiomers.Two pathways were found for the isomerization: NH2 reverse around plane of the naphthalene and ring-ring torsion around the C1-C1' inter-ring bond. |
| |
Keywords: | 1 density functional theory(DFT) 1 1'-binaphthyl-2 2'-diamine racemization |
本文献已被 CNKI 万方数据 等数据库收录! |
|