含金属-金属多重键原子簇化合物Mo_2I_4(NCR)_4体系光谱研究

A Study of Spectra of Mo2I4(NCR)4 with Metal-Metal Multiple Bonds

使用INDO/CI程序计算了含金属—金属多重键的钼原子簇化合物Mo_(2)I_4(NCR)_4(R=Me,Et,Ph)体系的电子光谱,所得波数及强度与实验符合.在谱带指认分析中,除看到已知的δ_d→δ_d跃迁外,还看到了新的金属多重键具有的π_d→σ_(p-5)(M)跃迁.说明R=Me,Et,Ph次序变化的取代基效应引起的体系第一吸收带红移.对MoMo键的性质也进行了讨论.

The electronic spectra of the cluster compounds,Mo2I4(NCR)4(R=Me,Et,Ph),with Mo=Mo bond have been calculated by means of ZINDOdNDO/CI) program.The wave numbers and the intensity obtained by the calculation are in agreement with the experimental values.In particular,the (M) transition of the metal-metal multiple bond is found by analy-ing the states and molecular orbitals.In addition,the red shift of band I of the system with R=Me,Et,Ph and the nature of Mo=Mo bond are analysed.