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

A Theoretical Studies on the Structures and Electronic Spectra of Phenothiazine, N - Methylphenothiazine and Their Radical Cations

用INDO系列方法对吩噻嗪、N-甲基吩噻嗪及其自由基正离子进行了几何构型优化,中性分子为蝶状折叠形,自由基正离子为平面构型.以优化构型为基础,计算了上述四种分子、离子的电荷密度、自旋密度、键序和电子光谱,对光谱进行理论指认的同时,讨论了从中性分子到离子谱带红移的原因.所有理论计算值均与实验值一致.

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.