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

Publication date: Available online 26 March 2019Source: Journal of Organometallic ChemistryAuthor(s): Igor P. Gloriozov, Mikhail S. Nechaev, Kirill V. Zaitsev, Yuri F. Oprunenko, Franck Gam, Jean-Yves SaillardAbstractInter-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.Graphical abstract
Source: Journal of Organometallic Chemistry - Category: Chemistry Source Type: research
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