| EPSRC Reference: |
GR/R88816/01 |
| Title: |
Synthetic and computational studies of C-C bond activation in N Heterocyclic carbene complexes of ruthenium |
| 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: |
02 October 2002 |
Ends: |
01 October 2005 |
Value (£): |
68,777
|
| EPSRC Research Topic Classifications: |
|
| EPSRC Industrial Sector Classifications: |
| Chemicals |
No relevance to Underpinning Sectors |
|
| Related Grants: |
|
| Panel History: |
|
|
Summary on Grant Application Form |
|
This proposal involves a joint synthetic and computational investigation of C-C bond activation in N-heterocyclic carbene (HNC)/phosphine complexes of ruthenium. Our aim is to use experimental observations and density functional theory (DFT) studies to establish the underlying reactions mechanisms of C-C cleavage in these systems and probe selectivities for C-C versus C-H and C-X bond activation. In Bath, synthetic studies will be aimed at isolating key intermediates on the pathway to C-C cleavage and expanding the work to other carbene ligands, new ruthenium precursors and new bond activation reactions. At Heriot-Watt, DFT calculations will assess the role of NHC and phosphine ligands in both intermolecular small molecule activation and intramolecular C-C and C-H bond activation in ruthenium NHC complexes. Calculations will then address observed selectivity patterns in the activation of C-C bonds and will compare C-X bond activations (X = F, NR2, OR, CF3) from suitably substituted NHC ligands. The experimental and computational components to the project will be closely linked and designed to complement each other. Experimental studies will identify likely reaction pathways from which computational studies can define full reaction profiles. Similarly DFT studies of unknown species will identify synthetic targets of interest for subsequent experimental work.
|
|
Key Findings |
|
This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
|
|
Potential use in non-academic contexts |
|
This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
|
|
Impacts |
|
| Description |
This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk |
| Summary |
|
| Date Materialised |
|
|
|
|
Sectors submitted by the Researcher |
|
This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
|
| Project URL: |
|
| Further Information: |
|
| Organisation Website: |
http://www.hw.ac.uk |