Recently,it is found that Mo tris(dithiolene)complexes show different reactivity towards olefins.1 In this study,we explored different dithiolene ligands(Table 1)involved in this reaction by using density functional theory(DFT)methods.Computational results show that for unreacted ligands,the substituent constant values(σ)of the introduced substituents have correlation with the activation energy(ΔG )of bdt ligand in Mo tris(dithiolene)complexes(Figure 1,left).