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) was examined through density functional techniques and extended Huckel computations. Findings showed that the favored pathway requires the attack of the sulphur atom of HSO3- on one of the oxo groups of the molybdenum dioxo unit with concomitant hydrogen atom transfer to the other oxo group.