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Details of Grant 

EPSRC Reference: EP/C533054/1
Title: The Electronic Structure of Molecular Actinide Compounds: Two Fundamental Questions
Principal Investigator: Kaltsoyannis, Professor N
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Department: Chemistry
Organisation: UCL
Scheme: Standard Research (Pre-FEC)
Starts: 19 September 2005 Ends: 18 November 2008 Value (£): 162,382
EPSRC Research Topic Classifications:
Chemical Structure
EPSRC Industrial Sector Classifications:
No relevance to Underpinning Sectors
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Summary on Grant Application Form
The actinide elements (elements 90-103) are the last complete family in the periodic table. They are all radioactive, and bar the first three (thorium, protactinium and uranium) are man made. Their use in nuclear weapons and nuclear power generation lends these elements a special chemical and physical significance, as very large quantities of highly radioactive waste have built up since the middle of the last century. In the UK alone, the costs associated with decommissioning and final disposal of this waste are set to top 45 billion. The UK government has recognised the urgent need to deal with this issue, and The Royal Society has noted that ...the relevant scientific and technological research base has been seriously diminished, and needs urgently to be reinvigorated... . Any coherent response to these challenges requires a much improved understanding of the chemistry of the actinide elements, and the production of skilled researchers with the necessary tools to tackle problems in actinide chemistry.Given the constraints imposed on experiment by the toxicity, radioactivity and, for the elements beyond plutonium at least, scarcity of the actinides, computational techniques are a critically important tool in their study. In this proposal, I set out two fundamental and unanswered questions in the chemistry of the actinides, and describe a programme of computational research designed to answer these questions. This project will produce new scientific insights into the chemistry of actinide compounds, and will provide extensive experience and training for a computational researcher in the field of actinide chemistry - a UK skills shortage area.The first question I wish to address concerns a striking difference between the chemistry of the actinide metals and that of the more widely accessible and widely studied transition metals. There are many transition metal compounds which feature a direct chemical bond between two metal atoms, and such compounds have been extensively studied for 40 years or more. By contrast, there are no molecular compounds known which contain a direct chemical bond between two actinide elements, despite many attempts to make them. I wish to discover why, and to test a theory which, if correct, may well mean that it will never be possible to make such a compound.The second question focuses on the nature of the chemical bonding in a particular class of actinide compounds known as the actinocenes. These compounds feature an actinide atom sandwiched between two planar organic rings, and are particularly fascinating because such compounds occur only for the actinide elements and their lanthanide colleagues in the f-block of the periodic table. I wish to establish if there is a change in the oxidation state of the actinide element in the actinocenes from +4 to +3 as the actinide family is crossed. If such a change is found (and there are good reasons to suspect that it might be) then it will signal a change in the chemical bonding between the actinide atom and the organic rings as the actinide series is crossed from thorium to lawrencium.
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