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Details of Grant 

EPSRC Reference: GR/N36875/02
Title: AB INITIO CALCULATION OF NMR CHEMICAL SHIELDING TENSORS IN EXTENDED SYSTEMS
Principal Investigator: Karadakov, Professor P
Other Investigators:
Webb, Professor G
Researcher Co-Investigators:
Project Partners:
Department: Chemistry
Organisation: University of York
Scheme: Standard Research (Pre-FEC)
Starts: 15 October 2001 Ends: 14 October 2004 Value (£): 136,399
EPSRC Research Topic Classifications:
Chemical Structure
EPSRC Industrial Sector Classifications:
No relevance to Underpinning Sectors
Related Grants:
Panel History:  
Summary on Grant Application Form
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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Organisation Website: http://www.york.ac.uk