Abstract：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.
高晓顺,封继康,贾青,刘有成,孙家钟. 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[J]. 化学学报, 1996, 54(12): 1159-1164.
GAO XIAOSHUN;FENG JIKANG;JIA QING;LIU YOUCHENG;SUN JIAZHONG. A theoretical studies on the structures and electronic spectra of phenothiazine, N-methylphenothiazine and their radical cations. Acta Chimica Sinica, 1996, 54(12): 1159-1164.