Anthony Woolf

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John E. McGrady

University of Oxford

Adrian B. Chaplin

University of Warwick

Andrew S. Weller

University of York

Muhsen Abood Muhsen Al‐Ibadi

University of Kufa

Sylvia M. Draper

Trinity College Dublin

Frances Murphy

Trinity College Dublin

Nicholas H. Rees

University of Oxford

Cooperative Institutions

University of Oxford

Science Oxford

Oxfam

Trinity College Dublin

Oxford Research Group

Ruhr University Bochum

Nanyang Technological University

Institut Català d'Investigació Química

Universitat Autònoma de Barcelona

Institut National Polytechnique de Toulouse

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{Rh(PiBu₃)₂}⁺ Fragments Ligated to Arenes: From Benzene to Polyaromatic Hydrocarbons, Part I – An Experimental Approach

European Journal of Inorganic Chemistry (2011)

Anthony Woolf Adrian B. Chaplin John E. McGrady Muhsen Abood Muhsen Al‐Ibadi Nicholas H. Rees

Abstract We report the synthesis, structural characterisation andsolution‐phase dynamics of a series of polyaromatic hydrocarbon complexes of the 12‐electron {Rh(P i Bu 3 ) 2 } + fragment. Crystal structures of this fragment with benzene, naphthalene, anthracene, pyrene, triphenylene and coronene are described, alongside their solution NMR spectroscopic data. The ligands map out a systematic increase in size of the aromatic subunit, and represent an approach to the limiting case of coordination to a graphene surface. The solid‐state and solution structures of a {Rh(COD)} + fragment coordinated to a hexa‐ peri ‐hexabenzocoronene are also reported.

Triphenylene

Coronene

Hexamethylbenzene

10.1002/ejic.201001263

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{Rh(PiBu₃)₂}⁺ Fragments Ligated to Arenes: From Benzene to Polyaromatic Hydrocarbons, Part II – Computational Analysis of Pathways for Haptotropic Migration

European Journal of Inorganic Chemistry (2011)

Anthony Woolf Muhsen Abood Muhsen Al‐Ibadi Adrian B. Chaplin John E. McGrady Andrew S. Weller

Abstract Density functional theory has been used to probe the structures and solution dynamics of a series of polyaromatichydrocarbon complexes of the 12‐electron fragment {Rh(P i Bu 3 ) 2 } + . These studies suggest that the strength of the binding of the metal to the hydrocarbon surface is controlled by the electronic demands of both the metal (16‐electron configuration) and ligand (maximum retention of aromaticity). In cases where these two factors can be satisfied simultaneously an energetically isolated equilibrium structure emerges and haptotropic shifts are blocked. In cases where a compromise between the requirements of the metal and ligand is unavoidable the potential energy surface is rather flatter, leading to rapid haptotropic shifts between near iso‐energetic isomers.

10.1002/ejic.201001264

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Citations (4)