Details of Grant 

EPSRC Reference:	GR/T28539/01
Title:	Metallophosphoranes As Intermediates In Transition Metal Chemistry
Principal Investigator:	Macgregor, Professor SA
Other Investigators:
Researcher Co-Investigators:
Project Partners:
Department:	Sch of Engineering and Physical Science
Organisation:	Heriot-Watt University
Scheme:	Standard Research (Pre-FEC)
Starts:	31 May 2005	Ends:	29 November 2007	Value (£):	139,025
EPSRC Research Topic Classifications:	Catalysis & Applied Catalysis Co-ordination Chemistry
EPSRC Industrial Sector Classifications:	Chemicals
Related Grants:
Panel History:
Summary on Grant Application Form
This proposal aims to understand the role played by metallophosphoranes as intermediates in transition metal chemistry. Metallophosphoranes can be formed by transfer of an anionic ligand, X, onto a phosphine ligand, PR3 and although these species have been known for some time, it is only recently that their potential role as intermediates in a number of important transition metal processes has been recognised. These processes may actually be desirable, for example, catalyst activation via metal reduction. However, metallophosphoranes are also implicated in undesirable processes that lead to catalyst degradation or decomposition, the latter being very common with low-valent transition metal complexes of hard ligands (e.g. fluoride, hydroxide or acetate)We propose to use computational modelling to understand the formation and reactivity of metallophosphoranes. The basic features will first be defined through calculations on general model systems. This knowledge will then be applied to a series of reactions that are important to catalyst activation, stability and selectivity. The project aims to provide a greater understanding of the chemistry of metallaphosphoranes and how it may be controlled. The information obtained will be useful to experimental chemists in the rational design of more robust and selective catalytic systems that will ultimately enhance sustainability by providing greener catalytic processes.
Key Findings
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Organisation Website:	http://www.hw.ac.uk