Professor Guy Orpen
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One of the great challenges in chemistry today is understanding the link between the structures of molecules and the crystals they form. Modern chemistry rests on knowledge of the structures of the molecules and solids that make up the world around us. The key to understanding the behaviour of a compound lies in knowing its shape at the molecular level, understanding why it has that shape and how its shape and properties may be exploited.
In this group we study the geometry and properties of molecules in crystals by crystallographic and computational methods. We then exploit the knowledge gained in designing and synthesising new molecules and molecular crystals. Projects are available in one or more of the areas below:
- Synthetic Crystallography / Crystal Engineering. The new chemistry of the solid state: design and synthesis of crystalline materials based on metal complexes with novel structures, properties and functions
- Structural Systematics and e-Science. The new science of analysis of collections of computational and structural data: using structural databases, statistical methods and computational chemistry to assess theories, analyse structures and derive quantitative structure property relationships.
- Modelling Molecular and Crystal Structures. Testing new methodologies and designing molecules to have desirable shapes, crystal structures and/or properties.
- Crystal Structure Analysis. Structure determination by state-of-the-art single crystal X-ray methods.
Selected Publications
Does Hydrogen Bonding Matter in Crystal Engineering? Crystal Structures of Salts of Isomeric Ions,
A. Angeloni, P.C. Crawford, A.G. Orpen, T.J. Podesta and B.J. Shore,
Chem Eur J, 2004, 10, 3783-3791.
DOI: 10.1002/chem.200400165
Factors affecting d-block metal-ligand bond lengths: Toward an automated library of molecular geometry for metal complexes,
SE Harris, AG Orpen, JJ Bruno and R Taylor,
J Chem Inf Model, 2005, 45, 1727.
DOI: 10.1021/ci0500785
Development of a ligand knowledge base, Part 1: Computational descriptors for phosphorus donor ligands,
N Fey, AC Tsipis, SE Harris, JN Harvey, AG Orpen and RA Mansson,
Chem Eur J, 2006, 12, 291.
DOI: 10.1002/chem.200500891
Crystal Synthesis of Organic-Inorganic Hybrid Salts Based on Tetrachloroplatinate and -palladate Salts of Organic Cations: Formation of Linear, Two-, and Three-Dimensional NH···Cl Hydrogen Bond Networks,
CJ Adams, A Angeloni, AG Orpen, TJ Podesta and B Shore,
Cryst Growth & Des, 2006, 6, 411-422.
DOI: 10.1021/cg050362o
Solid-state interconversions of coordination networks and hydrogen-bonded salts,
CJ Adams, HM Colquhoun, PC Crawford, M Lusi and AG Orpen,
Angew Chem-Int Edit, 2007, 46, 1124.
DOI: 10.1002/anie.200603593
Computational descriptors for chelating P,P- and P,N-donor ligands,
N. Fey, J. N. Harvey, G. C. Lloyd-Jones, P. Murray, A. G. Orpen, R. Osborne & M. Purdie,
Organometallics, 2008, 1372-1383.
DOI: 10.1021/om700840h
Bidentates versus monodentates in asymmetric hydrogenation catalysis: Synergic effects on rate and allosteric effects on enantioselectivity,
D. W. Norman, C. A. Carraz, D. J. Hyett, P. G. Pringle, J. B. Sweeney, A. G. Orpen, H. Phetmung and R. L. Wingad,
J. Am. Chem. Soc., 2008, 130, 6840-6847.
DOI: 10.1021/ja800858x
Solid state synthesis of coordination compounds from basic metal salts,
C. J. Adams, M. A. Kurawa, M. Lusi & A. G. Orpen,
CrystEngComm, 2008, 10, 1790-1795.
DOI: 10.1039/b809950b
Stereoelectronic effects in a homologous series of bidentate cyclic phosphines. A clear correlation of hydroformylation catalyst activity with ring size,
M.F. Haddow, A.J. Middleton, A. G. Orpen, P.G. Pringle & R. Papp,
Dalton Transactions, 2009, 202-209.
DOI: 10.1039/b815056g
Full list of recent publications