### 吩噻嗪、N-甲基吩噻嗪及其自由基正离子的结构和电子光谱的理论研究

1. 吉林大学化学系;中国科学技术大学近代化学系;吉林大学理论化学研究所
• 出版日期:1996-12-15 发布日期:1996-12-15

### A theoretical studies on the structures and electronic spectra of phenothiazine, N-methylphenothiazine and their radical cations

GAO XIAOSHUN;FENG JIKANG;JIA QING;LIU YOUCHENG;SUN JIAZHONG

• Online:1996-12-15 Published:1996-12-15

The geometries of Phenothiazine, N-Methylphenothiazine and their radical cations have been optimized by using INDO series methods. The neutral molecules are butterfly fold and the radical cations are planar. On the basis of optimized geometries, the charge densities, spin densities, bond orders and electronic spectra of above four molecules and cations have been calculated. The spectra have been assigned theoretically, at the same time, the red shift of spectral band from molecules to cations have been discussed. All calculated results are in good agreement with experimental results.