Abstract
Inter-ring haptotropic rearrangements (IRHRs) of different types are well-known phenomena in organometallic and catalytic chemistry. So far, they are reported for transition metal complexes with carbo- and heterocyclic polyaromatic hydrocarbons (PAH) of small and medium size. Here, we report DFT studies of RuCp+ shifts between neighboring six-membered rings (η6⇌ η6-IRHR) on an extra-large PAH as a model for graphene and compare it to naphthalene. Our calculations predict that η6⇌ η6-IRHRs proceed with much lower activation energy barrier of rearrangement in the case of the RuCp+ complex of η6-graphene model.
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