N,N-二甲基苯胺及正离子自由基结构特征的理论研究

Theoretical study on structural property of N,N-dimethylaniline and t's radical cation

采用量子化学abinitioHF方法 ,对N ,N -二甲基苯胺及其正离子自由基的稳定性、几何结构和电子性质进行了讨论 .结果表明 :N ,N -二甲基苯胺与其正离子自由基一样 ,为准平面的结构 ,不再是苯胺形的锥形结构 ;正离子自由基具有很好的稳定性 .

Stability, geometric conformation and electronic property of the N,N-dimethylamiline and it's radical cation are discussed by quantum chemical ab initio HF method. The results show that N,N-dimethylaniline is quasi-planar and isn't pyramidal structure like aniline, same as it's radical cation; the radical cation is very stability. Which can provide the reliable basis for studying the structure of conjugated polymer and chemical property of stable radical.