Theoretical study of the reactivity of fe(super +) toward OCS

The reactivity of Fe(super +) toward OCS on both quartet and sextet potential energy surfaces was investigated in this study at the B3LYP/6-311+G(d) level of theory. The studies results indicate that both the C-O and C-S bond activations proceed according to an insertion elimination mechanism would be general for the reaction of first-row transition with small sulfide molecules.