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报道了配合物Co(mnt)(5 NO2 phen) 在几种溶剂中的电子光谱,用RHF SCF MO理论的PM3方法进行了几何构型优化,研究了配合物基态和激发态的电子结构.由ZINDO/S方法的组态相互作用(CI)计算给出了理论光谱,计算结果与实测谱吻合较好.研究发现配合物紫外区的吸收带本质上属于配体的πb→π* 跃迁,可见光区400~500 nm存在本质上属于配体5 NO2 phen到配体mnt2-的荷移跃迁.
The electronic spectra of the complex Co (mnt) (5 NO2 phen) in several solvents were reported. The geometry of the complex was optimized by the PM3 method of RHF SCF MO, and the electronic structure of the ground state and the excited state of the complex was studied. The calculation of configuration interaction (CI) of ZINDO / S method gives the theoretical spectra, and the calculated results agree well with the measured spectra.It is found that the absorption band of the ultraviolet region of the complex essentially belongs to the πb → π * transition of the ligand, In the region of 400-500 nm there is a charge transfer transition essentially belonging to the ligand 5 NO2 phen to the ligand mnt2-.