Details of Grant 

EPSRC Reference:	GR/R74963/01
Title:	A combined experimental and theoretical investigation of oxygen activation by palladium dimers
Principal Investigator:	McGrady, Professor J
Other Investigators:	Vilar Compte, Professor R
Researcher Co-Investigators:
Project Partners:
Department:	Chemistry
Organisation:	University of York
Scheme:	Standard Research (Pre-FEC)
Starts:	01 October 2002	Ends:	30 September 2005	Value (£):	63,203
EPSRC Research Topic Classifications:	Chemical Synthetic Methodology Co-ordination Chemistry
EPSRC Industrial Sector Classifications:	Chemicals No relevance to Underpinning Sectors
Related Grants:	GR/R74970/01
Panel History:
Summary on Grant Application Form
This project involves a detailed follow-up study of the recent discovery that a Pd(I)-Pd(I) dimer is able to activate molecular dioxygen, ultimately leading to the intramolecular insertion of oxygen atoms into C-H bonds. The observed reactivity has potential Implications for catalytic oxidation chemistry, and also promises to shed new light on the fundamental steps involved in biological oxygen metabolism. 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(IyPd(I) dimers. Subsequent reactivity studies with isotopically labelled dioxygen should then reveal 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 centres 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 PdPd bonding by changing in the nature of the bridging ligand may therefore open up new pathways of reactivity.
Key Findings
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Further Information:
Organisation Website:	http://www.york.ac.uk