Details of Grant 

EPSRC Reference:	GR/R74970/01
Title:	A combined experimental and theoretical investigation of oxygen activation by palladium dimers
Principal Investigator:	Long, Professor N
Other Investigators:	McGrady, Professor J
Researcher Co-Investigators:
Project Partners:
Department:	Chemistry
Organisation:	Imperial College London
Scheme:	Standard Research (Pre-FEC)
Starts:	01 October 2002	Ends:	30 September 2005	Value (£):	94,448
EPSRC Research Topic Classifications:	Chemical Synthetic Methodology Co-ordination Chemistry
EPSRC Industrial Sector Classifications:	Chemicals Pharmaceuticals and Biotechnology No relevance to Underpinning Sectors
Related Grants:	GR/R74963/01
Panel History:
Summary on Grant Application Form
This project involves a detailed mechanistic study of the recent discovery that a Pd(I)-Pd(I) dimer is able to activate molecular dioxygen, ultimately Weft to the intramolecular insertion of oxygen atoms into C-H bonds. The observed reactivvity has potential implications for catalytic oxidation chemistry, and also promises to shed new light on the fundamental steps involved in biological oxygen metalbosim. A number of mechanisms for tuning the properties of the dimer can be identified, providing an ideal basis for a combined experimental and theoretical research programme. The experimental aspects of the research will initially focus on the synthesis of a wider range of Pd(1)-Pd(I) dieters. Subsequent rvity studies with isotopically labelled dioxygen should then roved mechanistic detail. Ultimately, the aim is to design systems where inter-, rather than intramolecular, C-H bond activation can take place. Computational analysis, using density functional theory, will be used to probe the electronic aspects of the mechanism, particularly the possible role of two-state reactivity, (TSR), where more than one spin state participates in a reaction pathway. The interaction between the two Pd contras will exert a strong influence on the relative energies of singlet and triplet molecular states, and therefore on the relative importance of TSR. Tuning the Pd-Pd bonding by changing In the nature a the bridging ligand may therefore open up new pathways of reactivity.
Key Findings
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Potential use in non-academic contexts
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Further Information:
Organisation Website:	http://www.imperial.ac.uk