| EPSRC Reference: |
GR/N36875/02 |
| Title: |
AB INITIO CALCULATION OF NMR CHEMICAL SHIELDING TENSORS IN EXTENDED SYSTEMS |
| Principal Investigator: |
Karadakov, Professor P |
| Other Investigators: |
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| Department: |
Chemistry |
| Organisation: |
University of York |
| Scheme: |
Standard Research (Pre-FEC) |
| Starts: |
15 October 2001 |
Ends: |
14 October 2004 |
Value (£): |
136,399
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| No relevance to Underpinning Sectors |
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Summary on Grant Application Form |
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While the theoretical methods for calculating NMR shielding tensors in finite molecules have been recognised as highly accurate and very useful computational tools, currently there are no quantum-chemical approaches capable of providing gauge-independent ab initio NMR shieldings for infinite systems with periodic symmetry. The aim of this proposal is to develop the theory, algorithms and computer codes for a Hartree-Fock-IGLO formalism allowing the ab initio calculation of NMR shielding tensors for infinite periodic chains, surfaces and three-dimensional crystals. In parallel, we shall develop a new orbital localisation procedure for solids, based on the Foster-Boys criterion, and a localised-basis coupled Hartree-Fock formalism for extended systems. One of the numerous possible applications of a Hartree-Fock-IGLO code for periodic systems is related to the interpretation of the solid state NMR results for polymers and the association of these results with structural characteristics through the comparison of theoretical shielding curves and surfaces with experimental NMR measurements.
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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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This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
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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.york.ac.uk |