A theoretical view on FeO2+-mediated HH bond activation

The gas-phase reaction of activation HH bond of H2 by FeO2+(6A1/4B2) has been investigated using DFT at the CCSD(T)//B3LYP/6-311G(2d, p) level. The calculation results show that the reaction is a TSR and belongs to the fourth case of the Hammond postulate. The involved crossing between the potential energy surfaces is discussed and the CPs and MECPs are located. In addition, the orbital interaction for ion-molecule complexes 4IM1 and 6IM1 have been examined by FMO analysis. Finally, the frontier molecular orbital interaction analysis about 4TS1 and 6TS1 were used to gain useful information about the HH σ bond activation by FeO2+.