John E. McGrady

University of Oxford

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José M. Goicoechea

University of Oxford

Christopher A. Russell

Syngenta (United Kingdom)

Zhong‐Ming Sun

Nankai University

Tobias Krämer

National University of Ireland, Maynooth

Dimitrios A. Pantazis

Max-Planck-Institut für Kohlenforschung

Harry W. T. Morgan

University of California, Los Angeles

Radovan Herchel

Palacký University Olomouc

Michael Green

Tel Aviv University

Mathieu Rouzières

Paul Pascal Research Center

Elizabeth A. Hillard

Centre National de la Recherche Scientifique

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University of Oxford

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Centre National de la Recherche Scientifique

University of York

University of Bristol

Science Oxford

Laboratoire de Chimie de Coordination

University of Cambridge

Université Toulouse III - Paul Sabatier

Chinese Academy of Sciences

Monash University

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Introduction and General Survey of Metal–Metal Bonds

John E. McGrady

This introductory chapter emphasizes on qualitative overlap arguments that have, typically, followed hard on the heels of the synthesis of new types of compounds. The coverage reflects the structure of the periodic table, with metal-metal bonds mediated primarily by s orbitals discussed first, followed by the d, f, and p blocks. The chapter provides a periodic framework for the discussion of specific classes of metal-metal bonds. The increasing strength of bonds involving nd orbitals down a group is a general feature of transition metal chemistry, the origins of which lie in the more diffuse nature of the 4d and 5d orbitals relative to s and p orbitals with the same principal quantum number: the greater exposure of the nd orbital increases diatomic d–d overlap from its very low value in the first transition series.

Orbital hybridisation

Diatomic molecule

Quantum Chemistry

10.1002/9783527673353.ch1

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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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CCDC 1013921: Experimental Crystal Structure Determination

The Cambridge Structural Database (2015)

Jonas Sundberg Mads Sørensen Vad John E. McGrady Per Martin Björemark Mikael Håkansson

An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

10.5517/cc13124c

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CCDC 2001083: Experimental Crystal Structure Determination

The Cambridge Structural Database (2020)

Daniel W. N. Wilson Meera Mehta Maurício P. Franco John E. McGrady José M. Goicoechea

10.5517/ccdc.csd.cc25592r

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CCDC 1976924: Experimental Crystal Structure Determination

The Cambridge Structural Database (2020)

Lei Qiao Chao Zhang Cong‐Cong Shu Harry W. T. Morgan John E. McGrady

10.5517/ccdc.csd.cc24c4rf

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CCDC 1972425: Experimental Crystal Structure Determination

The Cambridge Structural Database (2020)

Cong‐Cong Shu Harry W. T. Morgan Lei Qiao John E. McGrady Zhong‐Ming Sun

10.5517/ccdc.csd.cc246gmg

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CCDC 612628: Experimental Crystal Structure Determination

The Cambridge Structural Database (2006)

Ute Christmann Dimitrios A. Pantazis J. Benet‐Buchholz John E. McGrady F. Maseras

10.5517/ccnkh6w

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CCDC 821031: Experimental Crystal Structure Determination

The Cambridge Structural Database (2012)

Mads Sørensen Vad A. Nielsen Anders Lennartson Andrew D. Bond John E. McGrady

10.5517/ccwkbwm

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Characterisation of tri-ruthenium dihydride complexes through the computation of NMR parameters

Dalton Transactions (2012)

Muhsen Abood Muhsen Al‐Ibadi Simon B. Duckett John E. McGrady

Density functional theory has been used to provide atomic-level detail on the structures of metal hydride intermediates that have previously been proposed in the hydrogenation of phenylacetylene using Ru(3)(CO)(10)(PPh(3))(2). Based on a comparison of energetic data along with computed chemical shifts and coupling constants, we suggest that the detected species share a Ru(3)(μ-H)(μ-H) motif, with two distinct bridging hydride sites, rather than the terminal hydride proposed previously. The work illustrates how theory can be used as a complement to spectroscopy to enhance the accuracy of deductions, and to provide a basis for future rational design of second generation catalysts.

Phenylacetylene

Chemical shift

10.1039/c2dt12057g

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Can heterometallic 1-dimensional chains support current rectification?

Chemical Communications (2013)

Daniel DeBrincat Oliver Keers John E. McGrady

To what extent can a heterometallic chain of transition metal ions generate an asymmetric current–voltage response? Density functional theory suggests that the answer depends very much on the symmetry of the dominant conduction channel: π channels are more localised and hence afford higher rectification ratios.

10.1039/c3cc45063e

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Citations (35)