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测量了标题配合物Ni(mnt)(phen)在多种介质中的电子吸收光谱和发射光谱,使用密度泛函理论的B3LYP方法和分子轨道理论的PM3方法研究了其气态分子几何构型、电子结构和成键,用ZINDO/S方法通过多组态的组态相互作用(CI)计算解释了实验光谱.结果表明:该配合物分子为平面结构,对称性属于点群C2v,基态为自旋三重态,配位键Ni—N和Ni—S为典型的共价结合,Ni的3d电子反馈效应较显著;可见区的吸收带和发射带(对应于基态电子组态到较低能量激发态组态的跃迁)本质上属于配体phen到mnt2-的荷移跃迁(LL′CT),紫外区的吸收带本质上属于配体的π→π*跃迁.
The electronic absorption spectra and emission spectra of the title complex Ni (mnt) (phen) were measured in various media. The geometrical configurations of the gaseous molecules, such as the electronic structure of the gas, were studied by using the density functional theory B3LYP method and the molecular orbital theory PM3 method. Structure and bonding, the experimental spectra were explained by ZINDO / S method through the configurational configuration interaction (CI) of multi-configuration.The results show that the molecule of the complex is planar structure, the symmetry belongs to the point group C2v and the ground state is spin Three-state, coordination bond Ni-N and Ni-S are typical covalent bonding, Ni 3d electronic feedback effect is more significant; visible region absorption and emission bands (corresponding to the ground state electronic configuration to a lower energy excited state Configured transitions) essentially belong to the charge-transfer transition (LL’CT) of the ligand phen to mnt2- and the absorption band in the ultraviolet region essentially belongs to the π → π * transition of the ligand.