两种 Zn（Ⅱ）配合物电子结构和光谱性质的理论研究

摘要

为了探究 Zn(Ⅱ)配合物 Zn(ATSM)(A)和 Zn(BTSC)(DMSO)(B)的电子结构和光谱性质，采用 M06方法优化了它们的基态几何构型，并利用计算得到的电子结构信息绘制了配合物在吸收过程中的电子云分布图。理论模拟出的吸收光谱数据与实验结果吻合较好。而且，在理论上检测到了实验上没有报道到的吸收峰。%To elucidate the electronic structure information and spectral properties,the ground-state structures of Zn(Ⅱ)complexes Zn(ATSM)(A)and Zn(BTSC)(DMSO)(B)were opti-mized by M06 method.The calculated electronic structure was used to generate a qualitative picture of the changes in electron distribution,which occurs during the absorption process.The theoretical absorptions agree well with the experimental results.Moreover,some distinguish-able absorption peaks that were not reported in experiment are detected in theory.