DFT study of inter-ring haptotropic rearrangement in CpRu+ complexes of polycyclic aromatic ligands

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 (eta(6) reversible arrow eta(6)-IRHR) on an extra-large PAH as a model for graphene and compare it to naphthalene. Our calculations predict that eta(6) reversible arrow eta(6)-IRHRs proceed with much lower activation energy barrier of rearrangement in the case of the RuCp+ complex of eta(6)-graphene model.
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Igor P. Gloriozov, Mikhail S. Nechaev, Kirill V. Zaitsev, Yuri F. Oprunenko, Franck Gam, et al.. DFT study of inter-ring haptotropic rearrangement in CpRu+ complexes of polycyclic aromatic ligands. Journal of Organometallic Chemistry, Elsevier, 2019, 889, pp.9-14. ⟨10.1016/j.jorganchem.2019.03.016⟩. ⟨hal-02115717⟩

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