Ortho–para H2 conversion on multiple-decked sandwich clusters of M(C6H6)2 (M = Mn, Fe, Co) induced by an inhomogeneity of spin density distribution

Effect of inhomogeneity of spin density distribution on the o–p H2 conversion is investigated by considering the interaction between H2 and multiple-decked sandwich clusters of M(C6H6)2 (M = Mn, Fe, Co). We find that the conversion yield for H2 on Mn(C6H)2 cluster is greater than those for H2 on Fe(C6H6)2 and Co(C6H6)2 clusters. From the calculation results of spin density distribution of these systems, we find that although the local magnetic moment of Fe in the Fe(C6H6)2 cluster is the largest compared to Mn in the Mn(C6H)2 and Co in the Co(C6H6)2 clusters, the inhomogeneity of spin density distribution of H2–Fe(C6H6)2 cluster is lower than that of the H2–Mn(C6H6)2 cluster. Inhomogeneity of spin density distribution thus can be considered as an important factor to look for the best catalyst for the o–p H2 conversion.