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Details of Grant 

EPSRC Reference: EP/C513649/1
Title: Unexpected and unpredictable gas-phase inorganic structures
Principal Investigator: Rankin, Professor D
Other Investigators:
Molloy, Professor KC Woollins, Professor JD Carmalt, Professor C
Norman, Professor NC Lickiss, Professor P Jones, Professor C
Russell, Dr CA
Researcher Co-Investigators:
Project Partners:
Department: Sch of Chemistry
Organisation: University of Edinburgh
Scheme: Standard Research (Pre-FEC)
Starts: 01 April 2005 Ends: 30 June 2008 Value (£): 456,801
EPSRC Research Topic Classifications:
Chemical Structure Materials Characterisation
EPSRC Industrial Sector Classifications:
Related Grants:
EP/C513630/1 EP/C513592/1 EP/C513614/1 EP/C513576/1
EP/C513401/1 EP/C515838/1
Panel History:  
Summary on Grant Application Form
The shapes and sizes of molecules are closely related to their properties; scientists of all kinds, not just chemists, use information about structures of molecules to interpret their findings, and to guide new experiments. With a wide range of elements available to construct molecules, inorganic chemists continue to prepare compounds whose structures surprise. Sometimes we just don't know how the atoms will be joined together; on other occasions the structures that are determined confound our expectations. Some structures are completely counter-intuitive, and this is part of the continuing excitement of inorganic chemistry.It is now possible to get quite accurate structures for many molecules by theoretical methods, although this uses a lot of computer time. However, there are still many types of molecules for which the results are not satisfactory. Experimental data are essential; without them, how can the reliability of computational methods be measured? In this project we will apply electron diffraction, the main method for the determination of structures of molecules in the gas phase, to molecules whose structures are unpredictable, or may be difficult to compute accurately, or are just of new types. These will be synthesised in the laboratories of members of this consortium.We will focus on:(a) molecules with unusual bonding patterns, including boron halides (many of which have bizarre structures) and some strange phosphorus compounds;(b) unstable molecules, particularly those used to make electronic components by decomposition from the gas phase, as well as high-energy compounds that can be valuable explosives;(c) molecules that have one part that can donate electrons to another part, resulting in some extremely distorted structures;(d) molecules with very large substituent groups, where the internal pressures lead to severe distortions;(e) systems where we know that computational methods do not give reliable data, and where experimental data are therefore particularly needed.The results will help to explain the properties and reactions of the compounds, and will be used by chemists, academic and industrial. Experimental data such as we will obtain will be of crucial importance to people developing computational methods, as accurate structures of unusual molecules help to define the goals for such research.
Key Findings
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Date Materialised
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Organisation Website: http://www.ed.ac.uk