| EPSRC Reference: |
GR/L79717/01 |
| Title: |
THE EFFECT OF ELECTRON CORRELATION ON AB INITIO NMR SHIELDING TENSORS |
| Principal Investigator: |
Karadakov, Dr P |
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| Department: |
Chemistry |
| Organisation: |
University of Surrey |
| Scheme: |
Standard Research (Pre-FEC) |
| Starts: |
01 March 1998 |
Ends: |
28 February 2001 |
Value (£): |
47,286
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| No relevance to Underpinning Sectors |
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Summary on Grant Application Form |
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The aim of the proposed research is to establish the influence of electron correlation effects on the calculated NMR shielding tensors for a series of molecules (fluorobenzenes, linear conjugated systems such as rhodopsin and bacteriorhodopsin, polysaccharide models) which are interesting both from a theoretical and from a practical viewpoint, and for some of which the HF-level results are either clearly inadequate, or at least suspect. Most of the computational work on NMR shielding tensors utilising the recently developed MBPT (n) -GIAO, MC SCF-GIAO, MC -IGLO and DFT-GIAO approaches deal with small difficult test systems, such as ozone, diazomethane, cyclobutadiene, etc. Our proposal amounts to making the next step in the use of this new methodology. We intend to apply it to molecules which are significantly larger in size and much more relevant to the interests of practising chemists and biochemists. The critical evaluation and comparison of the performance of the different correlated approaches for the calculation of NMR chemical shifts provide valuable guidelines for future theoretical NMR work; it will also help us to establish the limits of the applicability of the now standard HF-GIAO and IGLO schemes.
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Key Findings |
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This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
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Potential use in non-academic contexts |
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Impacts |
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| Description |
This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk |
| Summary |
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| Date Materialised |
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Sectors submitted by the Researcher |
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This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
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| Project URL: |
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| Further Information: |
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| Organisation Website: |
http://www.surrey.ac.uk |