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The possible reaction mechanisms of FeS+(6Σ+ and 4Ф states) with COS in the gas phase have been studied by using density functional theory at the B3LYP/TZVP and B3LYP/6-311+G* levels:the O/S exchange reaction(FeS+ + COS=FeO+ + CS2),O-transfer reaction(FeS+ + COS=FeSO+ + CS) and S-transfer reaction(FeS+ + COS=FeS2+ + CO).The calculation results show that the large barriers(205.7 and 310.1 kJ/mol) and the small probability of forming the preceding intermediate indicate a much lower efficiency of the O/S exchange and the O-transfer reactions and their corresponding products may not be observed experimentally.FeS2+,the product of S-transfer reaction,is predicted to be the main product.But the reactivity of the 6Σ+ ground state of FeS+ toward COS is lower than the earlier transition metal sulfide cations MS+(M=Sc,Ti and V),although it has more reaction channels and different mechanisms.
The possible reaction mechanisms of FeS + (6Σ + and 4Ф states) with COS in the gas phase have been studied by using density functional theory at the B3LYP / TZVP and B3LYP / 6-311 + G * levels: the O / S exchange reaction ( O-transfer reaction (FeS + + COS = FeSO + + CS) and S-transfer reaction (FeS + + COS = FeS2 + + CO). The calculation results show that the large barriers (205.7 and 310.1 kJ / mol) and the small probability of forming the previous intermediate indicate a much lower efficiency of the O / S exchange and the O-transfer reactions and their corresponding products may not be observed experimentally. FeS2 +, the product of S-transfer reaction, is predicted to be the main product. But the reactivity of the 6Σ + ground state of FeS + toward COS is lower than the earlier transition metal sulfide cations MS + (M = Sc, Ti and V), although it has more reaction channels and different mechanisms.