Research Article

Chemical shift computations on a crystallographic basis: some reflections and comments

  1. Robin K. Harris1,*,
  2. Paul Hodgkinson1,
  3. Chris J. Pickard2,
  4. Jonathan R. Yates3,
  5. Vadim Zorin1

Article first published online: 21 DEC 2007

DOI: 10.1002/mrc.2132

Issue

Magnetic Resonance in Chemistry

Magnetic Resonance in Chemistry

Special Issue: New techniques in solid-state NMR

Volume 45, Issue S1, pages S174–S186, December 2007

Additional Information

How to Cite

Harris, R. K., Hodgkinson, P., Pickard, C. J., Yates, J. R. and Zorin, V. (2007), Chemical shift computations on a crystallographic basis: some reflections and comments. Magn. Reson. Chem., 45: S174–S186. doi: 10.1002/mrc.2132

Author Information

  1. 1

    Department of Chemistry, University of Durham, South Road, Durham DH1 3LE, UK

  2. 2

    School of Physics & Astronomy, University of St. Andrews, North Haugh, St. Andrews KY16 9SS, UK

  3. 3

    Cavendish Laboratory, University of Cambridge, 19 JJ Thomson Avenue, Cambridge, CB3 0HE, UK

*Department of Chemistry, University of Durham, South Road, Durham DH1 3LE, UK.

Publication History

  1. Issue published online: 21 DEC 2007
  2. Article first published online: 21 DEC 2007
  3. Manuscript Accepted: 1 OCT 2007
  4. Manuscript Revised: 25 SEP 2007
  5. Manuscript Received: 26 JUN 2007

Funded by

  • EPSRC. Grant Number: EP/DO57159/1

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Keywords:

  • chemical shifts;
  • computation;
  • assignments;
  • NMR crystallography;
  • organic compounds

Abstract

Computations for chemical shifts of molecular organic compounds using the gauge-including projector augmented wave method and the NMR-CASTEP code are reviewed. The methods are briefly introduced, and some general aspects involving the sources of uncertainty in the results are explored. The limitations are outlined. Successful applications of the computations to problems of interpretation of NMR results are discussed and the range of areas in which useful information is obtained is illustrated by examples. The particular value of the computations for comparing shifts between resonances where the same chemical site is involved is emphasised. Such cases arise for shifts between different crystallographically independent molecules of the same chemical species, between polymorphs and for shift anisotropies and asymmetries. Copyright © 2007 John Wiley & Sons, Ltd.

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