N－乙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 Study of the Structures and Electronic Spectra for N-Ethylphenotiazine and Its Radical Cations

用ＩＮＤＯ系列方法对Ｎ－乙基吩噻嗪及其自由基正离子进行了几何构型优化，得到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其电荷密度、自旋密度、键序和电子光谱。对光谱进行理论指认并讨论了从中性分子到离子谱带红移的原因。理论计算结果均与实验结果一致。

The geometries of N-ethylphenotiazine and its radical cation have been optimized by using INDO series methods,The configuration of neutral molecule is one of folded butterfly and that of the radical cation is planar.On the basis of optimized geometries,the charge densities,spin density,bond orders and electronic spectra of above molecule and cation have been calculated.The spectra have been assigned theoretically and the red shift of spectral band from molecule to cation has been discussed.All calculated results are in good agreement with experimental ones.