TDDFT study of electronic spectra of photochromic dinuclear molybdenum complex

The time-dependent density functional theory (TDDFT) was applied to the calculation of the electronic spectrum of a dinuclear molybdenum complex, [Mo2(μ-S2)(μ-S2C2R2)2 (S2C2R2)2] (R=H), which was a model for the photochromic complex (R=Ph). The calculated results showed that TDDFT based on B3LYP theory would be useful for the calculation of electronic spectra of molybdenum compounds.