Computer Modeling of the Oxygen-atom Transfer Reaction between Hydrogen Sulfite and a Molybdenum(VI) Dioxo Complex

The oxidation of HSO3- by [MoVIO2(mnt)2]2- (mnt2- = 1,2-dicyanoethylenedithiolate) has been investigated using density functional and extended Huckel calculations. The results indicate that the favored pathway involves attack of the sulfur atom of HSO3- on one of the oxo groups of the molybdenum dioxo unit with concomitant hydrogen atom transfer to the other oxo group.