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Details of Grant 

EPSRC Reference: GR/S28020/01
Title: Extending te Periodic Table: Computational Studies of the Chemistry of the 6d Elements
Principal Investigator: Kaltsoyannis, Professor N
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Researcher Co-Investigators:
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Department: Chemistry
Organisation: UCL
Scheme: Standard Research (Pre-FEC)
Starts: 11 August 2003 Ends: 10 August 2005 Value (£): 99,287
EPSRC Research Topic Classifications:
Co-ordination Chemistry
EPSRC Industrial Sector Classifications:
No relevance to Underpinning Sectors Chemicals
Related Grants:
Panel History:
Panel DatePanel NameOutcome
11 Dec 2002 Chemistry Prioritisation Panel (Science) Dec 02 Deferred
Summary on Grant Application Form
All of the transactinide elements (elements 104 onwards) are highly radioactive, very unstable and have been synthesised in only fantastically small quantities. Nevertheless, sufficient data exist to allow us to confidently classify elements 104-112 as 6d elements, thereby forming the fourth row of tt transition series. Experimental study of these elements is impossible at all but one or two specialist nuclear laboratories, but fortunately computations quantum chemistry is not limited by intense radioactivity, 10-second half-lives and single atom quantities. This proposal is therefore concerned with tt -omputational study of molecular compounds of the 6d elements, using a combination of relativistic density functional theory and ab initio methods. Siven that so little is known about the transactinides, it is possible to choose almost any target system and make significant new contributions to our mowledge base. The particular subjects of this study, set out in Objectives above, have been chosen to permit investigation of a range of transition -petal inorganic and organometallic chemistry (including key topics in transition metal electronic structure such as spin-orbit coupling, metallophilicity and backbonding), and feature a systematic approach to analogous compounds drawn from all four transition series. The results of this research will allow us to draw firm conclusions concerning the 6d elements and, crucially, their relationship to their lighter congenors. These conclusions are currei and for the forseeable future) accessible only by computational methods.
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